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GtoPdb Ligand ID: 4323

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 16
Topological polar surface area 57.23
Molecular weight 395.27
XLogP 4.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCN(CCCCCCCCOC(=O)c1cc(OC)c(c(c1)OC)OC)CC
Isomeric SMILES CCN(CCCCCCCCOC(=O)c1cc(OC)c(c(c1)OC)OC)CC
InChI InChI=1S/C22H37NO5/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4/h16-17H,6-15H2,1-5H3
InChI Key IBQMHBGFMLHHLE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-(diethylamino)octyl 3,4,5-trimethoxybenzoate
Database Links Click here for help
CAS Registry No. 57818-92-5 (source: Scifinder)
ChEMBL Ligand CHEMBL258764
GtoPdb PubChem SID 178101140
PubChem CID 5494
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