1-Carboxamidino-4-phenylpiperazine , CAS No.17238-58-3

CAS: 17238-58-3 Cat. No.: C1070881 PubChem CID: 189038

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1C2=CC=CC=C2)C(=N)N
• IUPAC Name: 4-phenylpiperazine-1-carboximidamide
• InChIKey: UKEDWUWFALDTHW-UHFFFAOYSA-N
• INCHI: 1S/C11H16N4/c12-11(13)15-8-6-14(7-9-15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,12,13)
• Isómeros SMILES: C1CN(CCN1C2=CC=CC=C2)C(=N)N
• CAS alternativo: 17238-58-3
• PubChem CID: 189038
• Términos de entrada MeSH: 1-CAPP;1-carboxamidino-4-phenylpiperazine

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 Dialkylarylamines Aniline and substituted anilines Guanidines Carboximidamides Azacyclic compounds Organopnictogen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Guanidine - Azacycle - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - 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: 204.270 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 204.137 Da
• Monoisotopic Mass: 204.137 Da
• Topological Polar Surface Area: 56.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 215.000
• 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