N-{2-[1-(4-phenoxybutyl)-1H-benzimidazol-2-yl]ethyl}acetamide , CAS No.876883-71-5

CAS: 876883-71-5 Cat. No.: N934848 Peso molecular: 351.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NCCC1=NC2=CC=CC=C2N1CCCCOC3=CC=CC=C3
• IUPAC Name: N-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]acetamide
• InChIKey: OLZTWMIORHUVEH-UHFFFAOYSA-N
• INCHI: 1S/C21H25N3O2/c1-17(25)22-14-13-21-23-19-11-5-6-12-20(19)24(21)15-7-8-16-26-18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-16H2,1H3,(H,22,25)
• Peso molecular: 351.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Acetamides
            • Level7 N-acetyl-2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides - Acetamides
• Direct Parent: N-acetyl-2-arylethylamines
• Alternative Parents: Benzimidazoles Phenoxy compounds Phenol ethers Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acetyl-2-arylethylamine - Benzimidazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
• 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: 351.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 351.195 Da
• Monoisotopic Mass: 351.195 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 425.000
• 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