4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide , CAS No.27227-14-1

CAS: 27227-14-1 Cat. No.: F930127 Peso molecular: 357.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1N2CCN(CC2)CCNC(=O)C3=CC=C(C=C3)F
• IUPAC Name: 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
• InChIKey: GTATVXRFYOQYFS-UHFFFAOYSA-N
• INCHI: 1S/C20H24FN3O2/c1-26-19-5-3-2-4-18(19)24-14-12-23(13-15-24)11-10-22-20(25)16-6-8-17(21)9-7-16/h2-9H,10-15H2,1H3,(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: N-arylpiperazines 4-halobenzoic acids and derivatives Aminophenyl ethers Benzamides Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - N-alkylpiperazine - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Amine - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen 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: 2.900
• 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: 435.000
• 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