N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzhydrylpiperazin-1-yl)acetamide , CAS No.491867-78-8

CAS: 491867-78-8 Cat. No.: N946152 Peso molecular: 471.57 PubChem CID: 2945986

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC2=C(C=C1NC(=O)CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)OCO2
• IUPAC Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzhydrylpiperazin-1-yl)acetamide
• InChIKey: BAILXRGMLHARTM-UHFFFAOYSA-N
• INCHI: 1S/C28H29N3O4/c1-20(32)23-16-25-26(35-19-34-25)17-24(23)29-27(33)18-30-12-14-31(15-13-30)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-17,28H,12-15,18-19H2,1H3,(H,29,33)
• Isómeros SMILES: CC(=O)C1=CC2=C(C=C1NC(=O)CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)OCO2
• PubChem CID: 2945986
• Peso molecular: 471.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Alpha amino acid amides N-piperazineacetamides Acetophenones Benzodioxoles Aryl alkyl ketones N-arylamides Aralkylamines N-alkylpiperazines Vinylogous amides Secondary carboxylic acid amides Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-piperazineacetamide - Acetophenone - Benzodioxole - N-arylamide - Aryl alkyl ketone - Aryl ketone - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Ketone - Acetal - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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: 471.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 471.216 Da
• Monoisotopic Mass: 471.216 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 695.000
• 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