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Substance Name: Benzamide, 4-amino-5-chloro-N-((4-((3-cyanophenyl)methyl)-2-morpholinyl)methyl)-2-methoxy-, ethanedioate, hydrate (1:1:1)
RN: 112885-00-4
InChIKey: LKKIPYSQPUNYHK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H23-Cl-N4-O3.C2-H2-O4.H2-O

Molecular Weight

  • 504.9245
 
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Names and Synonyms

  • Benzamide, 4-amino-5-chloro-N-((4-((3-cyanophenyl)methyl)-2-morpholinyl)methyl)-2-methoxy-, ethanedioate, hydrate (1:1:1)

Registry Numbers

CAS Registry Number

  • 112885-00-4

System Generated Number

  • 0112885004

Molecular Formulas

Molecular Formula

  • C21-H23-Cl-N4-O3.C2-H2-O4.H2-O

Molecular Formula Fragments

  • C2-H2-O4
  • C21-H23-Cl-N4-O3
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H23ClN4O3.C2H2O4/c1-28-20-9-19(24)18(22)8-17(20)21(27)25-11-16-13-26(5-6-29-16)12-15-4-2-3-14(7-15)10-23;3-1(4)2(5)6/h2-4,7-9,16H,5-6,11-13,24H2,1H3,(H,25,27);(H,3,4)(H,5,6)

InChIKey

LKKIPYSQPUNYHK-UHFFFAOYSA-N

Smiles

COc1cc(c(cc1C(=O)NCC2CN(CCO2)Cc3cccc(c3)C#N)Cl)N.C(=O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 1gm/kg (1000mg/kg)   Journal of Medicinal Chemistry. Vol. 34, Pg. 616, 1991.