N-(2-benzoyl-4-bromophenyl)-2-(diethylamino)acetamide , CAS No.59542-20-0

CAS: 59542-20-0 Cat. No.: N976037 Molecular Weight: 389.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN(CC)CC(=O)NC1=C(C=C(C=C1)Br)C(=O)C2=CC=CC=C2
• IUPAC Name: N-(2-benzoyl-4-bromophenyl)-2-(diethylamino)acetamide
• InChIKey: WFQXEKCFOCOXBC-UHFFFAOYSA-N
• INCHI: 1S/C19H21BrN2O2/c1-3-22(4-2)13-18(23)21-17-11-10-15(20)12-16(17)19(24)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,21,23)
• Molecular Weight: 389.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Alpha amino acid amides Anilides N-arylamides Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous amides Trialkylamines Secondary carboxylic acid amides Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Alpha-amino acid amide - Alpha-amino acid or derivatives - Anilide - Benzoyl - N-arylamide - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Ketone - Carboxamide group - Carboxylic acid derivative - Organic oxide - Carbonyl group - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 389.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 388.079 Da
• Monoisotopic Mass: 388.079 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 420.000
• 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