2-(4-(3-chloro-4-methylphenyl)piperazin-1-yl)-N-(4-methoxyphenyl)acetamide , CAS No.667891-28-3

CAS: 667891-28-3 Cat. No.: C958861 Molecular Weight: 373.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)N2CCN(CC2)CC(=O)NC3=CC=C(C=C3)OC)Cl
• IUPAC Name: 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
• InChIKey: LLCFPQIEOPEWHS-UHFFFAOYSA-N
• INCHI: 1S/C20H24ClN3O2/c1-15-3-6-17(13-19(15)21)24-11-9-23(10-12-24)14-20(25)22-16-4-7-18(26-2)8-5-16/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
• Molecular Weight: 373.900

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: Alpha amino acid amides N-arylpiperazines N-piperazineacetamides Anilides Methoxyanilines Aminotoluenes Anisoles Dialkylarylamines Methoxybenzenes N-arylamides Phenoxy compounds Chlorobenzenes Alkyl aryl ethers N-alkylpiperazines Aryl chlorides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - N-piperazineacetamide - Anilide - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Methoxybenzene - Toluene - Alkyl aryl ether - N-alkylpiperazine - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - 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: 373.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 373.156 Da
• Monoisotopic Mass: 373.156 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 448.000
• 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