3-(3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl)benzo[d]oxazol-2(3H)-one , CAS No.851988-76-6

CAS: 851988-76-6 Cat. No.: B1242016 Molecular Weight: 441.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)CCN4C5=CC=CC=C5OC4=O
• IUPAC Name: 3-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
• InChIKey: PXTKIYADTRPNTP-UHFFFAOYSA-N
• INCHI: 1S/C27H27N3O3/c31-25(15-16-30-23-13-7-8-14-24(23)33-27(30)32)28-17-19-29(20-18-28)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,26H,15-20H2
• Molecular Weight: 441.5

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: Benzoxazolones N-alkylpiperazines Aralkylamines Tertiary carboxylic acid amides Oxazoles Heteroaromatic compounds Trialkylamines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Benzoxazolone - Benzoxazole - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Azole - Heteroaromatic compound - Oxazole - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 441.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 441.205 Da
• Monoisotopic Mass: 441.205 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 648.000
• 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