1-(1-(2-Methoxy-4-nitrophenyl)piperidin-4-yl)-4-methylpiperazine - ≥97% , CAS No.1254058-33-7

CAS: 1254058-33-7 Cat. No.: M1028616 PubChem CID: 68014038

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])OC
• IUPAC Name: 1-[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
• InChIKey: UQTCIVXKZRYJMQ-UHFFFAOYSA-N
• INCHI: 1S/C17H26N4O3/c1-18-9-11-19(12-10-18)14-5-7-20(8-6-14)16-4-3-15(21(22)23)13-17(16)24-2/h3-4,13-14H,5-12H2,1-2H3
• Isomeric SMILES: CN1CCN(CC1)C2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])OC
• PubChem CID: 68014038

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Nitrophenyl ethers Methoxyanilines Aminophenyl ethers Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Dialkylarylamines Anisoles N-methylpiperazines Aminopiperidines Alkyl aryl ethers Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrophenyl ether - Aminophenyl ether - Methoxyaniline - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenol ether - Anisole - N-alkylpiperazine - N-methylpiperazine - 4-aminopiperidine - Alkyl aryl ether - Benzenoid - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 334.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 334.2 Da
• Monoisotopic Mass: 334.2 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 415.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1