2-NAPHTHALENECARBOXAMIDE, N-[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYL]-4-[[4-[ETHYL(2-HYDROXYETHYL)AMINO]-2-METHYLPHENYL]IMINO]-1,4-DIHYDRO-1-OXO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7070347

Structure

InChI Key XGGOANIEEUCIAR-UHFFFAOYSA-N
Smiles CCN(CCO)c1cc(C)c(cc1)N=C1C=C(C(=O)NCCCCOc2c(cc(cc2)C(C)(C)CC)C(C)(C)CC)C(=O)c2c1cccc2
InChI
InChI=1S/C42H55N3O4/c1-9-41(5,6)30-18-21-38(35(27-30)42(7,8)10-2)49-25-15-14-22-43-40(48)34-28-37(32-16-12-13-17-33(32)39(34)47)44-36-20-19-31(26-29(36)4)45(11-3)23-24-46/h12-13,16-21,26-28,46H,9-11,14-15,22-25H2,1-8H3,(H,43,48)/b44-37-

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H55N3O4
Molecular Weight 665.42
AlogP 9.25
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 94.72
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 65749-36-2
NORMAN SUSDAT
PubChem 103450
ChemSpider 93398.0
CONTENTS