[4-(3-Chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone , CAS No.314022-97-4

CAS: 314022-97-4 Cat. No.: C1006989 Molecular Weight: 344.800

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCOC1=CC=CC=C1C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl
• IUPAC Name: [4-(3-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
• InChIKey: UTBDVNWZTNDVJV-UHFFFAOYSA-N
• INCHI: 1S/C19H21ClN2O2/c1-2-24-18-9-4-3-8-17(18)19(23)22-12-10-21(11-13-22)16-7-5-6-15(20)14-16/h3-9,14H,2,10-13H2,1H3
• Molecular Weight: 344.800

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 Phenoxy compounds Phenol ethers Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Phenol ether - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organochloride - 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: 344.800 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 344.129 Da
• Monoisotopic Mass: 344.129 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 412.000
• 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