N-(4-(4-methylpiperazin-1-yl)phenyl)acetamide , CAS No.17761-86-3

CAS: 17761-86-3 Cat. No.: N1011610 Peso molecular: 233.31 Número EC: 893-452-0 PubChem CID: 925704

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=CC=C(C=C1)N2CCN(CC2)C
• IUPAC Name: N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
• InChIKey: QAEVFGOUSCYAPU-UHFFFAOYSA-N
• INCHI: 1S/C13H19N3O/c1-11(17)14-12-3-5-13(6-4-12)16-9-7-15(2)8-10-16/h3-6H,7-10H2,1-2H3,(H,14,17)
• Isómeros SMILES: CC(=O)NC1=CC=C(C=C1)N2CCN(CC2)C
• PubChem CID: 925704
• Peso molecular: 233.31

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 Acetanilides N-acetylarylamines Dialkylarylamines Aniline and substituted anilines N-methylpiperazines Acetamides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Acetanilide - N-acetylarylamine - Anilide - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic oxide - Organic nitrogen compound - Organopnictogen 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: 233.310 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 233.153 Da
• Monoisotopic Mass: 233.153 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• 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