3-Amino-4-chloro-N-(2-ethoxyphenyl)benzamide - ≥97% , CAS No.791803-08-2

CAS: 791803-08-2 Cat. No.: A691672 Molecular Weight: 290.74 PubChem CID: 838198

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Product Properties

• ALogP: 3

Names and Identifiers

• Canonical Smiles: CCOC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)Cl)N
• IUPAC Name: 3-amino-4-chloro-N-(2-ethoxyphenyl)benzamide
• InChIKey: SYFRGDSVFYUJFE-UHFFFAOYSA-N
• INCHI: 1S/C15H15ClN2O2/c1-2-20-14-6-4-3-5-13(14)18-15(19)10-7-8-11(16)12(17)9-10/h3-9H,2,17H2,1H3,(H,18,19)
• Isomeric SMILES: CCOC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)Cl)N
• PubChem CID: 838198
• Molecular Weight: 290.74

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 Aminobenzoic acids and derivatives Benzamides Phenoxy compounds Phenol ethers Aniline and substituted anilines Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Amino acids and derivatives Secondary carboxylic acid amides Organic oxides Organochlorides Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Aminobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organochloride - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organopnictogen compound - Organic oxide - Organohalogen compound - Organic nitrogen compound - Aromatic homomonocyclic 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: 290.740 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 290.082 Da
• Monoisotopic Mass: 290.082 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 327.000
• 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