N-(2-(4-BENZYLPIPERAZIN-1-YL)ETHYL)-2-IODOBENZAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key OHSGGKPQDGFXBB-UHFFFAOYSA-N
Smiles Ic1ccccc1C(=O)NCCN2CCN(Cc3ccccc3)CC2
InChI
InChI=1S/C20H24IN3O/c21-19-9-5-4-8-18(19)20(25)22-10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24IN3O
Molecular Weight 449.33
AlogP 3.3
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 35.58
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL100858
PubChem 14762564
CONTENTS