N-(4-Methylphenyl)-2-(4-phenyl-1-piperazinyl)acetamide , CAS No.763124-68-1

CAS: 763124-68-1 Cat. No.: N956204 Molecular Weight: 309.400 EC Number: 645-296-8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)C3=CC=CC=C3
• IUPAC Name: N-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
• InChIKey: TUYQLDUZTANIGB-UHFFFAOYSA-N
• INCHI: 1S/C19H23N3O/c1-16-7-9-17(10-8-16)20-19(23)15-21-11-13-22(14-12-21)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,20,23)
• Molecular Weight: 309.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alpha amino acid amides N-arylpiperazines N-piperazineacetamides Anilides N-arylamides Aniline and substituted anilines Dialkylarylamines Toluenes N-alkylpiperazines Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - N-piperazineacetamide - Anilide - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - N-alkylpiperazine - Toluene - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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: 309.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 309.184 Da
• Monoisotopic Mass: 309.184 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 365.000
• 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