3-[[2-[2-(3,4-Dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide , CAS No.76001-09-7

CAS: 76001-09-7 Cat. No.: D1006503 PubChem CID: 156651

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)CCNC(=O)CNC2=CC=CC(=C2)C(=O)N)OC
• IUPAC Name: 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide
• InChIKey: KZOFCELNVLSKGC-UHFFFAOYSA-N
• INCHI: 1S/C19H23N3O4/c1-25-16-7-6-13(10-17(16)26-2)8-9-21-18(23)12-22-15-5-3-4-14(11-15)19(20)24/h3-7,10-11,22H,8-9,12H2,1-2H3,(H2,20,24)(H,21,23)
• Isómeros SMILES: COC1=C(C=C(C=C1)CCNC(=O)CNC2=CC=CC(=C2)C(=O)N)OC
• CAS alternativo: 76001-09-7
• PubChem CID: 156651

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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 Aminobenzamides Benzamides Phenylalkylamines Phenoxy compounds Benzoyl derivatives Anisoles Aniline and substituted anilines Secondary alkylarylamines Alkyl aryl ethers Secondary carboxylic acid amides Primary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - O-dimethoxybenzene - Dimethoxybenzene - Aminobenzoic acid or derivatives - Aminobenzamide - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Phenol ether - Benzoyl - Anisole - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Secondary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 357.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 357.169 Da
• Monoisotopic Mass: 357.169 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 460.000
• 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