N-{4-[(E)-{[4-(Dimethylamino)phenyl]methylidene}amino]phenyl}acetamide , CAS No.42027-67-8

CAS: 42027-67-8 Cat. No.: N947805 Molecular Weight: 281.350

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)N=CC2=CC=C(C=C2)N(C)C
• IUPAC Name: N-[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]acetamide
• InChIKey: BREBFIPGSGIYOY-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O/c1-13(21)19-16-8-6-15(7-9-16)18-12-14-4-10-17(11-5-14)20(2)3/h4-12H,1-3H3,(H,19,21)
• Molecular Weight: 281.350

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Dialkylarylamines Aniline and substituted anilines Acetamides Shiff bases Secondary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Acetamide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Shiff base - Secondary carboxylic acid amide - Aldimine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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: 281.350 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 281.153 Da
• Monoisotopic Mass: 281.153 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 351.000
• 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