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 Molecular Weight: 471.57 PubChem CID: 2945986

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CC(=O)C1=CC2=C(C=C1NC(=O)CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)OCO2
• PubChem CID: 2945986
• Molecular Weight: 471.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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