N-(3-Chlorophenyl)-4-phenyl-1-piperazineacetamide , CAS No.303090-99-5

CAS: 303090-99-5 Cat. No.: N995149 Molecular Weight: 329.83 PubChem CID: 725893

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC(=O)NC2=CC(=CC=C2)Cl)C3=CC=CC=C3
• IUPAC Name: N-(3-chlorophenyl)-2-(4-phenylpiperazin-1-yl)acetamide
• InChIKey: OXBHETSZYODGCI-UHFFFAOYSA-N
• INCHI: 1S/C18H20ClN3O/c19-15-5-4-6-16(13-15)20-18(23)14-21-9-11-22(12-10-21)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,20,23)
• Isomeric SMILES: C1CN(CCN1CC(=O)NC2=CC(=CC=C2)Cl)C3=CC=CC=C3
• PubChem CID: 725893
• Molecular Weight: 329.83

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 Aniline and substituted anilines N-arylamides Dialkylarylamines N-alkylpiperazines Chlorobenzenes Aryl chlorides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl 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 - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - 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: 329.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 329.129 Da
• Monoisotopic Mass: 329.129 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 378.000
• 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