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Substance Name: 3-Buten-2-one, 3-(5-chloro-2-(2-piperidinoethoxy)phenoxy)-4-phenyl-, hydrochloride, hydrate, (Z)-
RN: 106064-13-5
InChIKey: QAPONSNJCGXVRW-IVVDCSPYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H26-Cl-N-O3.Cl-H.H2-O

Molecular Weight

  • 436.376
 
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Names and Synonyms

Synonym

  • (Z)-3-(5-Chloro-2-(2-piperidinoethoxy)phenoxy)-4-phenyl-3-buten-2-one hydrochloride hydrate

Systematic Name

  • 3-Buten-2-one, 3-(5-chloro-2-(2-piperidinoethoxy)phenoxy)-4-phenyl-, hydrochloride, hydrate, (Z)-

Registry Numbers

CAS Registry Number

  • 106064-13-5

System Generated Number

  • 0106064135

Molecular Formulas

Molecular Formula

  • C23-H26-Cl-N-O3.Cl-H.H2-O

Molecular Formula Fragments

  • C23-H26-Cl-N-O3
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C23H26ClNO3.ClH/c1-18(26)22(16-19-8-4-2-5-9-19)28-23-17-20(24)10-11-21(23)27-15-14-25-12-6-3-7-13-25;/h2,4-5,8-11,16-17H,3,6-7,12-15H2,1H3;1H/b22-16-;

InChIKey

QAPONSNJCGXVRW-IVVDCSPYSA-N

Smiles

c1(c(ccc(c1)Cl)OCC[NH+]1CCCCC1)O\C(=C/c1ccccc1)C(C)=O.[ClH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 185mg/kg (185mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 773, 1987.