4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzamide , CAS No.305864-39-5

CAS: 305864-39-5 Cat. No.: C1029439 PubChem CID: 2862588

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CC(C2=CC=CC=C2N1)N(C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl
• IUPAC Name: 4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzamide
• InChIKey: YUIKJRARMVTDTA-UHFFFAOYSA-N
• INCHI: 1S/C23H21ClN2O/c1-16-15-22(20-9-5-6-10-21(20)25-16)26(19-7-3-2-4-8-19)23(27)17-11-13-18(24)14-12-17/h2-14,16,22,25H,15H2,1H3
• Isomeric SMILES: CC1CC(C2=CC=CC=C2N1)N(C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl
• PubChem CID: 2862588

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: 4-halobenzoic acids and derivatives Hydroquinolines Benzamides Benzoyl derivatives Secondary alkylarylamines Aralkylamines Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Tetrahydroquinoline - Benzamide - Benzoic acid or derivatives - Benzoyl - Aralkylamine - Chlorobenzene - Secondary aliphatic/aromatic amine - Halobenzene - Aryl chloride - Aryl halide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic 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: 376.900 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 376.134 Da
• Monoisotopic Mass: 376.134 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 499.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1