FL104   Click here for help

GtoPdb Ligand ID: 3501

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 8
Topological polar surface area 32.34
Molecular weight 392.17
XLogP 6.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCC(c1ccc(cc1)Cl)NC(=O)c1ccc(cc1)c1ccccc1)C
Isomeric SMILES CN(CCC(c1ccc(cc1)Cl)NC(=O)c1ccc(cc1)c1ccccc1)C
InChI InChI=1S/C24H25ClN2O/c1-27(2)17-16-23(20-12-14-22(25)15-13-20)26-24(28)21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-15,23H,16-17H2,1-2H3,(H,26,28)
InChI Key JXJCJZNVWYQHIF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[1-(4-chlorophenyl)-3-dimethylaminopropyl]-4-phenylbenzamide
Database Links Click here for help
CAS Registry No. 885672-81-1 (source: Scifinder)
ChEMBL Ligand CHEMBL204989
GtoPdb PubChem SID 178100488
PubChem CID 11663047
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