N-(4-chlorobenzyl)-2-cyano-3-(4-methoxyanilino)propanamide - ≥90% , CAS No.328288-13-7

CAS: 328288-13-7 Cat. No.: N968050 Molecular Weight: 343.81 PubChem CID: 4001664

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NCC(C#N)C(=O)NCC2=CC=C(C=C2)Cl
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-methoxyanilino)propanamide
• InChIKey: AYJPJHUNIUMUIK-UHFFFAOYSA-N
• INCHI: 1S/C18H18ClN3O2/c1-24-17-8-6-16(7-9-17)21-12-14(10-20)18(23)22-11-13-2-4-15(19)5-3-13/h2-9,14,21H,11-12H2,1H3,(H,22,23)
• Isomeric SMILES: COC1=CC=C(C=C1)NCC(C#N)C(=O)NCC2=CC=C(C=C2)Cl
• PubChem CID: 4001664
• Molecular Weight: 343.81

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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Aminophenyl ethers Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds Phenylalkylamines Secondary alkylarylamines Chlorobenzenes Alkyl aryl ethers Aryl chlorides Secondary carboxylic acid amides Nitriles Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Halobenzene - Chlorobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carbonitrile - Nitrile - Ether - Secondary amine - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 343.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 343.109 Da
• Monoisotopic Mass: 343.109 Da
• Topological Polar Surface Area: 74.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 435.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1