N-(4-chlorophenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide - ≥98% , CAS No.638991-67-0

CAS: 638991-67-0 Cat. No.: N996809 Molecular Weight: 267.670

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(=O)N(C(=O)N1)CC(=O)NC2=CC=C(C=C2)Cl
• IUPAC Name: N-(4-chlorophenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• InChIKey: XRQVMGXCAQSQFG-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClN3O3/c12-7-1-3-8(4-2-7)14-9(16)6-15-10(17)5-13-11(15)18/h1-4H,5-6H2,(H,13,18)(H,14,16)
• Molecular Weight: 267.670

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Hydantoins Alpha amino acids and derivatives Anilides N-arylamides N-acyl ureas Chlorobenzenes Aryl chlorides Dicarboximides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Hydantoin - Alpha-amino acid or derivatives - Anilide - N-arylamide - N-acyl urea - Halobenzene - Ureide - Chlorobenzene - Aryl chloride - Imidazolidinone - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidazolidine - Dicarboximide - Secondary carboxylic acid amide - Urea - Carboxamide group - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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: 267.670 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 267.041 Da
• Monoisotopic Mass: 267.041 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 367.000
• 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