2-(4-(4-Chlorophenyl)-1-piperazinyl)-1-phenylethanone , CAS No.250713-99-6

CAS: 250713-99-6 Cat. No.: C1009573 Molecular Weight: 314.82 PubChem CID: 1477078

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)Cl
• IUPAC Name: 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-phenylethanone
• InChIKey: MOQFBZUWTRBALG-UHFFFAOYSA-N
• INCHI: 1S/C18H19ClN2O/c19-16-6-8-17(9-7-16)21-12-10-20(11-13-21)14-18(22)15-4-2-1-3-5-15/h1-9H,10-14H2
• Isomeric SMILES: C1CN(CCN1CC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)Cl
• PubChem CID: 1477078
• Molecular Weight: 314.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpiperazines N-arylpiperazines Aniline and substituted anilines Aryl alkyl ketones Dialkylarylamines Benzoyl derivatives N-alkylpiperazines Chlorobenzenes Aryl chlorides Alpha-amino ketones Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpiperazine - N-arylpiperazine - Benzoyl - Tertiary aliphatic/aromatic amine - Aryl alkyl ketone - Aniline or substituted anilines - Dialkylarylamine - Chlorobenzene - Halobenzene - N-alkylpiperazine - Benzenoid - Piperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Alpha-aminoketone - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Amine - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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: 314.800 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 314.119 Da
• Monoisotopic Mass: 314.119 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 354.000
• 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