N-((3-Nitrophenyl)((phenylacetyl)amino)methyl)-2-phenylacetamide , CAS No.22442-74-6

CAS: 22442-74-6 Cat. No.: N934236 Molecular Weight: 403.400 EC Number: 661-782-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(=O)NC(C2=CC(=CC=C2)[N+](=O)[O-])NC(=O)CC3=CC=CC=C3
• IUPAC Name: N-[(3-nitrophenyl)-[(2-phenylacetyl)amino]methyl]-2-phenylacetamide
• InChIKey: XWIGDJWQAJXIEA-UHFFFAOYSA-N
• INCHI: 1S/C23H21N3O4/c27-21(14-17-8-3-1-4-9-17)24-23(19-12-7-13-20(16-19)26(29)30)25-22(28)15-18-10-5-2-6-11-18/h1-13,16,23H,14-15H2,(H,24,27)(H,25,28)
• Molecular Weight: 403.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetamide - Nitrobenzene - Nitroaromatic compound - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carbonyl group - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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: 403.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 403.153 Da
• Monoisotopic Mass: 403.153 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 545.000
• 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