N-{2-[(2-hydroxyethyl)amino]-2-oxoethyl}-3-methylbenzenecarboxamide - ≥95% , CAS No.338419-52-6

CAS: 338419-52-6 Cat. No.: N1014755 Molecular Weight: 236.27 PubChem CID: 2763880

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)C(=O)NCC(=O)NCCO
• IUPAC Name: N-[2-(2-hydroxyethylamino)-2-oxoethyl]-3-methylbenzamide
• InChIKey: NCPXTDOSHQTQIG-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O3/c1-9-3-2-4-10(7-9)12(17)14-8-11(16)13-5-6-15/h2-4,7,15H,5-6,8H2,1H3,(H,13,16)(H,14,17)
• Isomeric SMILES: CC1=CC(=CC=C1)C(=O)NCC(=O)NCCO
• PubChem CID: 2763880
• Molecular Weight: 236.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides m-Toluamides N-acylethanolamines Benzoyl derivatives Secondary carboxylic acid amides Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - M-toluamide - Toluamide - Benzoyl - N-acylethanolamine - Toluene - Carboxamide group - Secondary carboxylic acid amide - Alkanolamine - Carboxylic acid derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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: 236.270 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 236.116 Da
• Monoisotopic Mass: 236.116 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 268.000
• 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