etifoxine   

GtoPdb Ligand ID: 5468

Synonyms: HOE 36-801 | HOE-36801
Compound class: Synthetic organic
Comment: Etifoxine is an racemic mixture of two enantiomers, which are represented on PubChem by CID 16742574 and CID 16742573. The structure shown here does not specify stereochemistry and represents the mixture.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 33.62
Molecular weight 300.1
XLogP 5.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCN=C1Nc2ccc(cc2C(O1)(C)c1ccccc1)Cl
Isomeric SMILES CCN=C1Nc2ccc(cc2C(O1)(C)c1ccccc1)Cl
InChI InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)
InChI Key IBYCYJFUEJQSMK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-chloro-N-ethyl-4-methyl-4-phenyl-2,4-dihydro-1H-3,1-benzoxazin-2-imine
International Nonproprietary Names
INN number INN
2846 etifoxine
Synonyms
HOE 36-801 | HOE-36801
Database Links
CAS Registry No. 21715-46-8
ChEMBL Ligand CHEMBL2106227
DrugCentral Ligand 1099
GtoPdb PubChem SID 178102118
PubChem CID 30768
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Wikipedia Etifoxine