N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]acetamide , CAS No.429652-37-9

CAS: 429652-37-9 Cat. No.: N956375 Peso molecular: 395.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC1=CC=CC(=C1N(COCC)C(=O)CN2C3=CC=CC=C3N=C2C(C)O)C
• IUPAC Name: N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]acetamide
• InChIKey: IXQPETVGZUKPSF-UHFFFAOYSA-N
• INCHI: 1S/C23H29N3O3/c1-5-18-11-9-10-16(3)22(18)26(15-29-6-2)21(28)14-25-20-13-8-7-12-19(20)24-23(25)17(4)27/h7-13,17,27H,5-6,14-15H2,1-4H3
• Peso molecular: 395.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Anilides Toluenes N-substituted imidazoles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Anilide - Toluene - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Secondary alcohol - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 395.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 395.221 Da
• Monoisotopic Mass: 395.221 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 531.000
• 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