2-Chloro-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone , CAS No.92513-17-2

CAS: 92513-17-2 Cat. No.: C1066702 Molecular Weight: 268.75 PubChem CID: 2497546

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CCl
• IUPAC Name: 2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
• InChIKey: ZEGOLGPYOZQVCA-UHFFFAOYSA-N
• INCHI: 1S/C13H17ClN2O2/c1-18-12-4-2-11(3-5-12)15-6-8-16(9-7-15)13(17)10-14/h2-5H,6-10H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CCl
• PubChem CID: 2497546
• Molecular Weight: 268.75

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 Aminophenyl ethers Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Dialkylarylamines Alkyl aryl ethers Tertiary carboxylic acid amides Chloroacetamides Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Alkyl chlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Chloroacetamide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Azacycle - Carboxylic acid derivative - Ether - Alkyl halide - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Alkyl chloride - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - 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: 268.740 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 268.098 Da
• Monoisotopic Mass: 268.098 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 272.000
• 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