N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxoethyl]-2,2,2-trifluoroacetamide , CAS No.1214235-36-5

CAS: 1214235-36-5 Cat. No.: N975749 PubChem CID: 45790883

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCN1CCN(CC1)C(=O)C(C)NC(=O)C(F)(F)F
• IUPAC Name: N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide
• InChIKey: NGTYTXIHPMTNHS-UHFFFAOYSA-N
• INCHI: 1S/C11H18F3N3O2/c1-3-16-4-6-17(7-5-16)9(18)8(2)15-10(19)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)
• Isómeros SMILES: CCN1CCN(CC1)C(=O)C(C)NC(=O)C(F)(F)F
• PubChem CID: 45790883

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides N-alkylpiperazines Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Alkyl halide - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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: 281.270 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 281.135 Da
• Monoisotopic Mass: 281.135 Da
• Topological Polar Surface Area: 52.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 339.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1