(E)-2-(3-(3,4-dimethoxyphenyl)acrylamido)benzamide , CAS No.188543-99-9

CAS: 188543-99-9 Cat. No.: E1264817 Molecular Weight: 326.3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)N)OC
• IUPAC Name: 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzamide
• InChIKey: ONMHFSWEICUVPJ-CSKARUKUSA-N
• INCHI: 1S/C18H18N2O4/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(21)20-14-6-4-3-5-13(14)18(19)22/h3-11H,1-2H3,(H2,19,22)(H,20,21)/b10-8+
• Molecular Weight: 326.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Cinnamic acid amides Dimethoxybenzenes Anilides Benzamides Anisoles Styrenes Benzoyl derivatives N-arylamides Phenoxy compounds Alkyl aryl ethers Vinylogous amides Primary carboxylic acid amides Secondary carboxylic acid amides Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Cinnamic acid amide - Cinnamic acid or derivatives - O-dimethoxybenzene - Dimethoxybenzene - Benzamide - Anilide - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - N-arylamide - Styrene - Phenol ether - Alkyl aryl ether - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Ether - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 326.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 326.127 Da
• Monoisotopic Mass: 326.127 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 466.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1