4-(Tert-butyl)phenyl 4-benzylpiperazinyl ketone , CAS No.329058-21-1

CAS: 329058-21-1 Cat. No.: T1034921 Molecular Weight: 336.48 PubChem CID: 722342

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)CC3=CC=CC=C3
• IUPAC Name: (4-benzylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
• InChIKey: COMBSXCWDNHHOG-UHFFFAOYSA-N
• INCHI: 1S/C22H28N2O/c1-22(2,3)20-11-9-19(10-12-20)21(25)24-15-13-23(14-16-24)17-18-7-5-4-6-8-18/h4-12H,13-17H2,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)CC3=CC=CC=C3
• PubChem CID: 722342
• Molecular Weight: 336.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenylpropanes Phenylmethylamines Benzylamines 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: Benzamide - Phenylpropane - Benzoyl - Benzylamine - Phenylmethylamine - 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 - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 336.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 336.22 Da
• Monoisotopic Mass: 336.22 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 420.000
• 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