(4-Benzhydrylpiperazino)[4-(tert-butyl)phenyl]methanone , CAS No.312588-66-2

CAS: 312588-66-2 Cat. No.: B1279013 Molecular Weight: 412.58 PubChem CID: 1068608

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
• InChIKey: QXYOWGBDYOBWFH-UHFFFAOYSA-N
• INCHI: 1S/C28H32N2O/c1-28(2,3)25-16-14-24(15-17-25)27(31)30-20-18-29(19-21-30)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,26H,18-21H2,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
• PubChem CID: 1068608
• Molecular Weight: 412.58

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: Phenylpropanes Benzamides Benzoyl derivatives N-alkylpiperazines Aralkylamines Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Benzamide - Benzoic acid or derivatives - Phenylpropane - Benzoyl - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Amine - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - 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: 412.600 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 412.251 Da
• Monoisotopic Mass: 412.251 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 536.000
• 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