Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20151386

Structure

InChI Key FTCXTANXUNVWNR-UHFFFAOYSA-N
Smiles Cc1ccc(NC2(CCN(Cc3ccccc3)CC2)C(=O)N)cc1
InChI
InChI=1S/C20H25N3O/c1-16-7-9-18(10-8-16)22-20(19(21)24)11-13-23(14-12-20)15-17-5-3-2-4-6-17/h2-10,22H,11-15H2,1H3,(H2,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25N3O1
Molecular Weight 323.2
AlogP 3.98
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 59.35
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 1164-72-3
NORMAN SUSDAT
PubChem 70884
ChemSpider 64047.0