N-(3-chloro-4-methoxybenzyl)-4-(4-fluorophenyl)tetrahydro-1(2H)-pyrazinecarboxamide , CAS No.866137-32-8

CAS: 866137-32-8 Cat. No.: N988513 Peso molecular: 377.85 PubChem CID: 4681327

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)CNC(=O)N2CCN(CC2)C3=CC=C(C=C3)F)Cl
• IUPAC Name: N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
• InChIKey: ALRFFYAXRVVLJD-UHFFFAOYSA-N
• INCHI: 1S/C19H21ClFN3O2/c1-26-18-7-2-14(12-17(18)20)13-22-19(25)24-10-8-23(9-11-24)16-5-3-15(21)4-6-16/h2-7,12H,8-11,13H2,1H3,(H,22,25)
• Isómeros SMILES: COC1=C(C=C(C=C1)CNC(=O)N2CCN(CC2)C3=CC=C(C=C3)F)Cl
• PubChem CID: 4681327
• Peso molecular: 377.85

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 Piperazine carboxamides Phenoxy compounds Aniline and substituted anilines Anisoles Methoxybenzenes Dialkylarylamines Alkyl aryl ethers Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Ureas Azacyclic compounds Carbonyl compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Piperazine-1-carboxamide - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Phenol ether - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Urea - Tertiary amine - Azacycle - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - 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: 377.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 377.131 Da
• Monoisotopic Mass: 377.131 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 454.000
• 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