N-(3-acetylphenyl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide , CAS No.880811-08-5

CAS: 880811-08-5 Cat. No.: N935163 Peso molecular: 378.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC(=CC=C1)NC(=O)CCCCCN2C(=O)C3=CC=CC=C3N=N2
• IUPAC Name: N-(3-acetylphenyl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
• InChIKey: LSNPJAYQTOGSBJ-UHFFFAOYSA-N
• INCHI: 1S/C21H22N4O3/c1-15(26)16-8-7-9-17(14-16)22-20(27)12-3-2-6-13-25-21(28)18-10-4-5-11-19(18)23-24-25/h4-5,7-11,14H,2-3,6,12-13H2,1H3,(H,22,27)
• Peso molecular: 378.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzo-1,2,3-triazines Anilides Acetophenones N-arylamides Benzoyl derivatives Aryl alkyl ketones Triazinones Fatty amides 1,2,3-triazines Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Benzo-1,2,3-triazine - Acetophenone - Anilide - Benzoyl - N-arylamide - Aryl alkyl ketone - Triazinone - Monocyclic benzene moiety - Fatty amide - Triazine - Benzenoid - Fatty acyl - 1,2,3-triazine - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 378.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 378.169 Da
• Monoisotopic Mass: 378.169 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 606.000
• 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