N-(4-chloro-2-methylphenyl)-2-[(2,4-dimethoxyphenyl)amino]acetamide , CAS No.725347

CAS: 725347 Cat. No.: N973538 Molecular Weight: 334.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)Cl)NC(=O)CNC2=C(C=C(C=C2)OC)OC
• IUPAC Name: N-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxyanilino)acetamide
• InChIKey: DRJCPUPFBNTNHD-UHFFFAOYSA-N
• INCHI: 1S/C17H19ClN2O3/c1-11-8-12(18)4-6-14(11)20-17(21)10-19-15-7-5-13(22-2)9-16(15)23-3/h4-9,19H,10H2,1-3H3,(H,20,21)
• Molecular Weight: 334.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Dimethoxybenzenes Aminophenyl ethers Anilides Methoxyanilines Phenylalkylamines Phenoxy compounds Anisoles N-arylamides Toluenes Alkyl aryl ethers Secondary alkylarylamines Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Carbonyl compounds Organic oxides Organochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - M-dimethoxybenzene - Dimethoxybenzene - Aminophenyl ether - Methoxyaniline - Anilide - Phenol ether - Phenoxy compound - Anisole - N-arylamide - Aniline or substituted anilines - Methoxybenzene - Phenylalkylamine - Halobenzene - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Chlorobenzene - Toluene - Monocyclic benzene moiety - Aryl chloride - Benzenoid - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Ether - Secondary amine - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino 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: 334.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 334.108 Da
• Monoisotopic Mass: 334.108 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 383.000
• 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