2-[1-(chloroacetyl)-3-oxopiperazin-2-yl]-N-(2-methylphenyl)acetamide , CAS No.1379811-26-3

CAS: 1379811-26-3 Cat. No.: C1262921 PubChem CID: 71668623

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1NC(=O)CC2C(=O)NCCN2C(=O)CCl
• IUPAC Name: 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-(2-methylphenyl)acetamide
• InChIKey: MNVCYQCZROSZGQ-UHFFFAOYSA-N
• INCHI: 1S/C15H18ClN3O3/c1-10-4-2-3-5-11(10)18-13(20)8-12-15(22)17-6-7-19(12)14(21)9-16/h2-5,12H,6-9H2,1H3,(H,17,22)(H,18,20)
• Isomeric SMILES: CC1=CC=CC=C1NC(=O)CC2C(=O)NCCN2C(=O)CCl
• Alternate CAS: 1379811-26-3
• PubChem CID: 71668623

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Anilides N-arylamides Toluenes Piperazines Tertiary carboxylic acid amides Chloroacetamides Secondary carboxylic acid amides Lactams Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Anilide - N-arylamide - Toluene - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Chloroacetamide - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Organic oxide - Alkyl chloride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Chemical and Physical Properties

• Molecular Weight: 323.770 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 323.104 Da
• Monoisotopic Mass: 323.104 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 444.000
• 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