Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 21N28Z70CI
EPA CompTox DTXSID10169253

Structure

InChI Key OXWJVQPXMGUGPZ-UHFFFAOYSA-N
Smiles CCCc1cc2C(=O)C(=CNc2cc1N(CC)CC)C(=O)OC
InChI
InChI=1S/C18H24N2O3/c1-5-8-12-9-13-15(10-16(12)20(6-2)7-3)19-11-14(17(13)21)18(22)23-4/h9-11,14H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24N2O3
Molecular Weight 316.18
AlogP 3.17
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 58.97
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 17230-85-2
NORMAN SUSDAT
FDA SRS 21N28Z70CI