N-[4-[2-CYCLOPENTYL-4-(1,1-DIMETHYLETHYL)PHENOXY]BUTYL]-4-[[4-[ETHYL(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]IMINO]-1,4-DIHYDRO-1-OXONAPHTHALENE-2-CARBOXAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key VDEDPTHMIPKIFK-UHFFFAOYSA-N
Smiles O=C(NCCCCOC1=CC=C(C=C1C2CCCC2)C(C)(C)C)C3=CC(=NC4=CC=C(C=C4C)N(CC)CCO)C=5C=CC=CC5C3=O
InChI
InChI=1/C41H51N3O4/c1-6-44(22-23-45)31-18-19-36(28(2)25-31)43-37-27-35(39(46)33-16-10-9-15-32(33)37)40(47)42-21-11-12-24-48-38-20-17-30(41(3,4)5)26-34(38)29-13-7-8-14-29/h9-10,15-20,25-27,29,45H,6-8,11-14,21-24H2,1-5H3,(H,42,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H51N3O4
Molecular Weight 649.39
AlogP 8.83
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 94.72
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 94200-84-7
NORMAN SUSDAT
PubChem 3023968
CONTENTS