RO 116 1148   Click here for help

GtoPdb Ligand ID: 252

Synonyms: RO 116-1148
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 1
Rotatable bonds 7
Topological polar surface area 50.8
Molecular weight 332.21
XLogP 2.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCN1CCC(CC1)CNC(=O)c1cccc2c1OCCO2
Isomeric SMILES CCCCN1CCC(CC1)CNC(=O)c1cccc2c1OCCO2
InChI InChI=1S/C19H28N2O3/c1-2-3-9-21-10-7-15(8-11-21)14-20-19(22)16-5-4-6-17-18(16)24-13-12-23-17/h4-6,15H,2-3,7-14H2,1H3,(H,20,22)
InChI Key VBFBEYXWJLASJA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(1-butylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
Synonyms Click here for help
RO 116-1148
Database Links Click here for help
ChEMBL Ligand CHEMBL182590
GtoPdb PubChem SID 135650937
PubChem CID 44391713
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