N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide , CAS No.303091-65-8

CAS: 303091-65-8 Cat. No.: N973688 Peso molecular: 357.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)C3=CC=C(C=C3)F
• IUPAC Name: N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
• InChIKey: CCLPPAVPDAAGNZ-UHFFFAOYSA-N
• INCHI: 1S/C20H24FN3O2/c1-2-26-19-9-5-17(6-10-19)22-20(25)15-23-11-13-24(14-12-23)18-7-3-16(21)4-8-18/h3-10H,2,11-15H2,1H3,(H,22,25)
• Peso molecular: 357.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alpha amino acid amides N-arylpiperazines N-piperazineacetamides Anilides Phenoxy compounds Phenol ethers N-arylamides Aniline and substituted anilines Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines Fluorobenzenes Aryl fluorides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - N-piperazineacetamide - Anilide - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Fluorobenzene - Halobenzene - Alkyl aryl ether - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Amine - Organic oxygen compound - Carbonyl group - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 357.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 357.185 Da
• Monoisotopic Mass: 357.185 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 427.000
• 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