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Substance Name: 3-Buten-2-one, 3-(2-(2-(diisopropylamino)ethoxy)phenoxy)-4-phenyl-, hydrochloride, hydrate, (Z)-
RN: 106064-03-3
InChIKey: BBBBJJLTOBIYSO-IJVOEZGUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C24-H31-N-O3.Cl-H.H2-O

Molecular Weight

  • 417.974
 
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Names and Synonyms

Synonym

  • (Z)-3-(2-(2-(Diisopropylamino)ethoxy)phenoxy)-4-phenyl-3-buten-2-one hydrochloride hydrate

Systematic Name

  • 3-Buten-2-one, 3-(2-(2-(diisopropylamino)ethoxy)phenoxy)-4-phenyl-, hydrochloride, hydrate, (Z)-

Registry Numbers

CAS Registry Number

  • 106064-03-3

System Generated Number

  • 0106064033

Molecular Formulas

Molecular Formula

  • C24-H31-N-O3.Cl-H.H2-O

Molecular Formula Fragments

  • C24-H31-N-O3
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C24H31NO3.ClH/c1-18(2)25(19(3)4)15-16-27-22-13-9-10-14-23(22)28-24(20(5)26)17-21-11-7-6-8-12-21;/h6-14,17-19H,15-16H2,1-5H3;1H/b24-17-;

InChIKey

BBBBJJLTOBIYSO-IJVOEZGUSA-N

Smiles

c1(c(OCC[NH+](C(C)C)C(C)C)cccc1)O\C(=C/c1ccccc1)C(C)=O.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 125mg/kg (125mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.
rat LD50 intravenous 10100ug/kg (10.1mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.