N-(4-ethoxyphenyl)-2-(3-oxopiperazin-2-yl)acetamide , CAS No.1008283-00-8

CAS: 1008283-00-8 Cat. No.: N988415 Peso molecular: 277.320

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)NC(=O)CC2C(=O)NCCN2
• IUPAC Name: N-(4-ethoxyphenyl)-2-(3-oxopiperazin-2-yl)acetamide
• InChIKey: NDZSXLUYOGYJKM-UHFFFAOYSA-N
• INCHI: 1S/C14H19N3O3/c1-2-20-11-5-3-10(4-6-11)17-13(18)9-12-14(19)16-8-7-15-12/h3-6,12,15H,2,7-9H2,1H3,(H,16,19)(H,17,18)
• Peso molecular: 277.320

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 Alpha amino acid amides

• 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: Alpha amino acid amides
• Alternative Parents: Anilides Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Piperazines Secondary carboxylic acid amides Lactams Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Anilide - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Secondary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 277.320 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 277.143 Da
• Monoisotopic Mass: 277.143 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 341.000
• 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