3-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile , CAS No.543717-57-3

CAS: 543717-57-3 Cat. No.: D1032492 PubChem CID: 4188285

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CC#N)C
• IUPAC Name: 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
• InChIKey: WBCOKKXOBRIOHE-UHFFFAOYSA-N
• INCHI: 1S/C15H19N3O/c1-12-4-3-5-14(13(12)2)17-8-10-18(11-9-17)15(19)6-7-16/h3-5H,6,8-11H2,1-2H3
• Isómeros SMILES: CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CC#N)C
• PubChem CID: 4188285

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 o-Xylenes Dialkylarylamines Aniline and substituted anilines Tertiary carboxylic acid amides Amino acids and derivatives Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - O-xylene - Xylene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Cyanide - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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: 257.329 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 257.153 Da
• Monoisotopic Mass: 257.153 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 365.000
• 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