GRADE & PURITY ≥99%(HPLC)

Synonyms

1-Isobutoxy-2-pyrrolidino-3-(N-benzylanilino)propane hydrochloride | B 5016 | Opera_ID_594 | Prestwick_697 | SR-01000075304-7 | 1-Pyrrolidineethanamine, .beta.-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-, hydrochloride, hydrate (1:1:1) | HY-10331

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-Isobutoxy-2-pyrrolidino-3-(N-benzylanilino)propane hydrochloride | B 5016 | Opera_ID_594 | Prestwick_697 | SR-01000075304-7 | 1-Pyrrolidineethanamine, .beta.-[(2-methylpropoxy)methyl]-N-phenyl-N-(phenylmethyl)-, hydrochloride, hydrate (1:1:1) | HY-10331

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Calcium channel blocker. Also inhibits Na+/Ca2+exchange (NCX), sodium channels and cardiac sarcolemmal KATPchannels; opens mitochondrial KATPchannels. Antiarrhythmic and antihypertensive; acts as a calcium sensitizer.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 504753654
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753654
• Canonical Smiles: CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3.Cl
• IUPAC Name: N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline;hydrochloride
• InChIKey: JXBBWYGMTNAYNM-UHFFFAOYSA-N
• INCHI: 1S/C24H34N2O.ClH/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H
• Isomeric SMILES: CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3.Cl
• Molecular Weight: 403.00
• Reaxy-Rn: 6460230
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6460230&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Dialkylarylamines Benzylamines Aniline and substituted anilines Aralkylamines N-alkylpyrrolidines Trialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylbenzamine - Benzylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Ether - Dialkyl ether - Azacycle - Hydrochloride - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• External Descriptors: hydrochloride

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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HepG2 (196354 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1570 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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nfo Endonuclease 4 (425 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 40.3, Max Conc. mM: 100
• Sensitivity: Moisture sensitive
• Molecular Weight: 403.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 402.244 Da
• Monoisotopic Mass: 402.244 Da
• Topological Polar Surface Area: 15.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 382.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3