GRADE & PURITY Analytical standard

Synonyms

Z3234966609 | 1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine hydrochloride | 1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium | DTXSID5045413 | s5479 | 2-Piperidinoethyl p-chlorobenzhydryl ether hydrochloride | AC-14456 | CLOPERASTINEHYDROCHLORIDE | SPEC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Z3234966609 | 1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine hydrochloride | 1, 1'-dimethyl-[4, 4'-bipyridin]-1, 1'-diium | DTXSID5045413 | s5479 | 2-Piperidinoethyl p-chlorobenzhydryl ether hydrochloride | AC-14456 | CLOPERASTINEHYDROCHLORIDE | SPEC

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl
• IUPAC Name: 1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine;hydrochloride
• InChIKey: UNPLRYRWJLTVAE-UHFFFAOYSA-N
• INCHI: 1S/C20H24ClNO.ClH/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22;/h1,3-4,7-12,20H,2,5-6,13-16H2;1H
• Isomeric SMILES: C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl
• WGK Germany: 3
• Alternate CAS: 3703-76-2
• PubChem CID: 161104
• Molecular Weight: 366.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzylethers Chlorobenzenes Piperidines Aryl chlorides Trialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Benzylether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Dialkyl ether - Organoheterocyclic compound - Ether - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Not available

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)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 150.0 to 154.0 °C
• Molecular Weight: 366.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 365.131 Da
• Monoisotopic Mass: 365.131 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 318.000
• 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