{2-[(4-Benzoylpiperazin-1-yl)carbonyl]phenyl}amine , CAS No.899374-57-3

CAS: 899374-57-3 Cat. No.: B989457 PubChem CID: 5303081

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3N
• IUPAC Name: [4-(2-aminobenzoyl)piperazin-1-yl]-phenylmethanone
• InChIKey: IOUCYGJZRTZVOW-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O2/c19-16-9-5-4-8-15(16)18(23)21-12-10-20(11-13-21)17(22)14-6-2-1-3-7-14/h1-9H,10-13,19H2
• Isomeric SMILES: C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3N
• PubChem CID: 5303081

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Anthranilamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Anthranilamides
• Alternative Parents: 2-aminobenzamides Benzoyl derivatives Aniline and substituted anilines Piperazines Vinylogous amides Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anthranilamide - Aminobenzamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Benzoyl - Aniline or substituted anilines - 1,4-diazinane - Piperazine - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.
• 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: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 309.148 Da
• Monoisotopic Mass: 309.148 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 426.000
• 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