N-benzhydryl-4-(2-hydroxyethyl)piperazine-1-carboxamide - ≥98% , CAS No.712324-68-0

CAS: 712324-68-0 Cat. No.: N945500 Molecular Weight: 339.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCO)C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: N-benzhydryl-4-(2-hydroxyethyl)piperazine-1-carboxamide
• InChIKey: LQFZDPIGGYYJGW-UHFFFAOYSA-N
• INCHI: 1S/C20H25N3O2/c24-16-15-22-11-13-23(14-12-22)20(25)21-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19,24H,11-16H2,(H,21,25)
• Molecular Weight: 339.400

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: Piperazine carboxamides N-alkylpiperazines Ureas Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Piperazine-1-carboxamide - N-alkylpiperazine - 1,4-diazinane - Piperazine - Urea - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Alkanolamine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Primary alcohol - Carbonyl group - Amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic 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: 339.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 339.195 Da
• Monoisotopic Mass: 339.195 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 380.000
• 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