Butropipazone , CAS No.2354-61-2

CAS: 2354-61-2 Cat. No.: B1341238 Molecular Weight: 326.41 PubChem CID: 16889

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=C3
• IUPAC Name: 1-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)butan-1-one
• InChIKey: QPHRVUMZLUQZGU-UHFFFAOYSA-N
• INCHI: 1S/C20H23FN2O/c21-18-10-8-17(9-11-18)20(24)7-4-12-22-13-15-23(16-14-22)19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-16H2
• Isomeric SMILES: C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=C3
• PubChem CID: 16889
• Molecular Weight: 326.41

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 Phenylbutylamines Butyrophenones Aniline and substituted anilines Aryl alkyl ketones Dialkylarylamines Benzoyl derivatives N-alkylpiperazines Fluorobenzenes Aryl fluorides Gamma-amino ketones Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpiperazine - N-arylpiperazine - Butyrophenone - Phenylbutylamine - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Aryl alkyl ketone - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Gamma-aminoketone - Piperazine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - 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: 326.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 326.179 Da
• Monoisotopic Mass: 326.179 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 381.000
• 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