1-(2,4-Dimethoxybenzoyl)piperidin-4-amine hydrochloride - ≥95% , CAS No.1158205-76-5

CAS: 1158205-76-5 Cat. No.: D1254351 Molecular Weight: 300.78 PubChem CID: 43810649

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)C(=O)N2CCC(CC2)N)OC.Cl
• IUPAC Name: (4-aminopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone;hydrochloride
• InChIKey: WKUDIXAZNMPTSV-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O3.ClH/c1-18-11-3-4-12(13(9-11)19-2)14(17)16-7-5-10(15)6-8-16;/h3-4,9-10H,5-8,15H2,1-2H3;1H
• Isomeric SMILES: COC1=CC(=C(C=C1)C(=O)N2CCC(CC2)N)OC.Cl
• PubChem CID: 43810649
• Molecular Weight: 300.78

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Dimethoxybenzenes Benzamides Phenoxy compounds Anisoles Aminopiperidines Alkyl aryl ethers Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Dimethoxybenzene - M-dimethoxybenzene - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - 4-aminopiperidine - Alkyl aryl ether - Piperidine - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Primary amine - Primary aliphatic amine - Organic oxygen compound - Organic oxide - Amine - Organic nitrogen compound - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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: 300.780 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 300.124 Da
• Monoisotopic Mass: 300.124 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 303.000
• 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: 2

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