2-amino-N-(4-anilinophenyl)benzamide , CAS No.24565-03-5

CAS: 24565-03-5 Cat. No.: A1345884 Molecular Weight: 303.37 EC Number: 802-672-8 PubChem CID: 1653270

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3N
• IUPAC Name: 2-amino-N-(4-anilinophenyl)benzamide
• InChIKey: OFQVXAGDEDPCHR-UHFFFAOYSA-N
• INCHI: 1S/C19H17N3O/c20-18-9-5-4-8-17(18)19(23)22-16-12-10-15(11-13-16)21-14-6-2-1-3-7-14/h1-13,21H,20H2,(H,22,23)
• Isomeric SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3N
• PubChem CID: 1653270
• Molecular Weight: 303.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Anthranilamides Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Aminobenzoic acid or derivatives - Anthranilamide - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Secondary amine - Carboxylic acid derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 303.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 303.137 Da
• Monoisotopic Mass: 303.137 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 373.000
• 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