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Substance Name: Propanamide, 3-amino-N-(2-((2-benzoyl-4-chlorophenyl)amino)-2-oxoethyl)-, ethanedioate, hydrate (2:1:4)
RN: 74098-78-5
InChIKey: IDQZJJGFZYKVLU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H18-Cl-N3-O3.1/2C2-H2-O4.2H2-O

Molecular Weight

  • 809.6562
 
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Names and Synonyms

Synonym

  • Glycinamide, beta-alanyl-N-(2-benzoyl-4-chlorophenyl)-, ethanedioate, hydrate (2:2:1)

Systematic Name

  • Propanamide, 3-amino-N-(2-((2-benzoyl-4-chlorophenyl)amino)-2-oxoethyl)-, ethanedioate, hydrate (2:1:4)

Registry Numbers

CAS Registry Number

  • 74098-78-5

System Generated Number

  • 0074098785

Molecular Formulas

Molecular Formula

  • C18-H18-Cl-N3-O3.1/2C2-H2-O4.2H2-O

Molecular Formula Fragments

  • C18-H18-Cl-N3-O3
  • C2-H2-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C18H18ClN3O3.C2H2O4/c2*19-13-6-7-15(21-11-17(24)22-16(23)8-9-20)14(10-13)18(25)12-4-2-1-3-5-12;3-1(4)2(5)6/h2*1-7,10,21H,8-9,11,20H2,(H,22,23,24);(H,3,4)(H,5,6)

InChIKey

IDQZJJGFZYKVLU-UHFFFAOYSA-N

Smiles

c1ccc(cc1)C(=O)c2cc(ccc2NCC(=O)NC(=O)CCN)Cl.c1ccc(cc1)C(=O)c2cc(ccc2NCC(=O)NC(=O)CCN)Cl.C(=O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   Journal of Medicinal Chemistry. Vol. 23, Pg. 764, 1980.