N1-(4-CHLORO-2-METHYLPHENYL)-N2-ISOPROPYLPHTHALAMIDE

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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 WQBQRNDJESIQNZ-UHFFFAOYSA-N
Smiles CC(C)NC(=O)c1ccccc1C(=O)Nc2ccc(Cl)cc2C
InChI
InChI=1S/C18H19ClN2O2/c1-11(2)20-17(22)14-6-4-5-7-15(14)18(23)21-16-9-8-13(19)10-12(16)3/h4-11H,1-3H3,(H,20,22)(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19ClN2O2
Molecular Weight 330.81
AlogP 3.7
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Spodoptera litura
11600 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2271346
PubChem 76323350
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