Des-4-fluorobenzyl Mosapride , CAS No.152013-26-8

CAS: 152013-26-8 Cat. No.: D1357288 Peso molecular: 313.78 PubChem CID: 132935

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

AGONIST

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC(=C(C=C1C(=O)NCC2CNCCO2)Cl)N
• IUPAC Name: 4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide
• InChIKey: HQOQHUQAQLNFOP-UHFFFAOYSA-N
• INCHI: 1S/C14H20ClN3O3/c1-2-20-13-6-12(16)11(15)5-10(13)14(19)18-8-9-7-17-3-4-21-9/h5-6,9,17H,2-4,7-8,16H2,1H3,(H,18,19)
• Isómeros SMILES: CCOC1=CC(=C(C=C1C(=O)NCC2CNCCO2)Cl)N
• PubChem CID: 132935
• Peso molecular: 313.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: 3-halobenzoic acids and derivatives Aminophenyl ethers Benzamides Phenoxy compounds Aniline and substituted anilines Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Morpholines Aryl chlorides Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkylamines Dialkyl ethers Organic oxides Hydrocarbon derivatives Primary amines Organopnictogen compounds Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Aminobenzamide - Halobenzoic acid or derivatives - Aminophenyl ether - Benzamide - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Benzoyl - Alkyl aryl ether - Halobenzene - Chlorobenzene - Morpholine - Oxazinane - Aryl chloride - Aryl halide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary amine - Dialkyl ether - Secondary aliphatic amine - Ether - Organopnictogen compound - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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: 313.780 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 313.119 Da
• Monoisotopic Mass: 313.119 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 345.000
• 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