compound 41 [PMID: 15026062]   

GtoPdb Ligand ID: 6702

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 79.9
Molecular weight 403.25
XLogP 4.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C1CCC(CC1)C(C)(C)C)Nc1ccc(cc1)OC(=O)NN1CCOCC1
Isomeric SMILES O=C(C1CCC(CC1)C(C)(C)C)Nc1ccc(cc1)OC(=O)NN1CCOCC1
InChI InChI=1S/C22H33N3O4/c1-22(2,3)17-6-4-16(5-7-17)20(26)23-18-8-10-19(11-9-18)29-21(27)24-25-12-14-28-15-13-25/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,23,26)(H,24,27)
InChI Key XSLDWDIQZLTRHG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[4-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl] N-morpholin-4-ylcarbamate
Database Links
ChEMBL Ligand CHEMBL49895
GtoPdb PubChem SID 178103313
PubChem CID 10453818
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