(4-[4-(4-Ethylbenzoyl)piperazin-1-yl]phenyl)amine , CAS No.878441-22-6

CAS: 878441-22-6 Cat. No.: E989819 PubChem CID: 3165142

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)N
• IUPAC Name: [4-(4-aminophenyl)piperazin-1-yl]-(4-ethylphenyl)methanone
• InChIKey: LFJNYDJMEZIPPO-UHFFFAOYSA-N
• INCHI: 1S/C19H23N3O/c1-2-15-3-5-16(6-4-15)19(23)22-13-11-21(12-14-22)18-9-7-17(20)8-10-18/h3-10H,2,11-14,20H2,1H3
• Isomeric SMILES: CCC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)N
• PubChem CID: 3165142

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzamides Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzamide - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Amine - Organic oxygen compound - Primary amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 309.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 309.184 Da
• Monoisotopic Mass: 309.184 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 376.000
• 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