1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile , CAS No.400747-13-9

CAS: 400747-13-9 Cat. No.: D967900 Peso molecular: 386.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCC4=CC(=C(C=C4)OC)OC)C#N
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
• InChIKey: MWYNEJVVRXYASN-UHFFFAOYSA-N
• INCHI: 1S/C23H22N4O2/c1-15-12-22(25-11-10-16-8-9-20(28-2)21(13-16)29-3)27-19-7-5-4-6-18(19)26-23(27)17(15)14-24/h4-9,12-13,25H,10-11H2,1-3H3
• Peso molecular: 386.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Imidazo[1,2-a]pyridines Benzimidazoles Phenoxy compounds Anisoles Secondary alkylarylamines Methylpyridines Aminopyridines and derivatives Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Imidazo[1,2-a]pyridine - Benzimidazole - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Aminopyridine - Methylpyridine - Secondary aliphatic/aromatic amine - N-substituted imidazole - Pyridine - Azole - Imidazole - Heteroaromatic compound - Nitrile - Carbonitrile - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 386.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 386.174 Da
• Monoisotopic Mass: 386.174 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 593.000
• 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