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Substance Name: 1,3-Propanediamine, N,N-diethyl-N'-(5,11-dihydro(1)benzoxepino(3,4-b)pyridin-5-yl)-, hydrochloride, hydrate (1:3:1)
RN: 95968-70-0
InChIKey: BDOAHRUKEKTHPR-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H27-N3-O.3Cl-H.H2-O

Molecular Weight

  • 452.8508
 
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Names and Synonyms

Synonym

  • 5-(3-(Diethylamino)propyl)amino-5,11-dihydro(1)benzoxepino(3,4-b)pyridine 3HCl hydrate

Systematic Name

  • 1,3-Propanediamine, N,N-diethyl-N'-(5,11-dihydro(1)benzoxepino(3,4-b)pyridin-5-yl)-, hydrochloride, hydrate (1:3:1)

Registry Numbers

CAS Registry Number

  • 95968-70-0

System Generated Number

  • 0095968700

Molecular Formulas

Molecular Formula

  • C20-H27-N3-O.3Cl-H.H2-O

Molecular Formula Fragments

  • C20-H27-N3-O
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C20H27N3O.3ClH.H2O/c1-3-23(4-2)14-8-13-22-20-16-10-7-12-21-18(16)15-24-19-11-6-5-9-17(19)20;;;;/h5-7,9-12,20,22H,3-4,8,13-15H2,1-2H3;3*1H;1H2

InChIKey

BDOAHRUKEKTHPR-UHFFFAOYSA-N

Smiles

C(CCNC1c2c(nccc2)COc2c1cccc2)N(CC)CC.Cl.O.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 100mg/kg (100mg/kg)   European Patent Application. Vol. #0129879,
mouse LD oral > 300mg/kg (300mg/kg)   European Patent Application. Vol. #0129879,