N,N'-BIS(4-CHLOROPHENYL)-4-(4-(DIMETHYLAMINO)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXAMIDE

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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 IQVXRXRYJGKMBI-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)C2C(=C(C)NC(=C2C(=O)Nc3ccc(Cl)cc3)C)C(=O)Nc4ccc(Cl)cc4
InChI
InChI=1S/C29H28Cl2N4O2/c1-17-25(28(36)33-22-11-7-20(30)8-12-22)27(19-5-15-24(16-6-19)35(3)4)26(18(2)32-17)29(37)34-23-13-9-21(31)10-14-23/h5-16,27,32H,1-4H3,(H,33,36)(H,34,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28Cl2N4O2
Molecular Weight 535.46
AlogP 5.22
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 73.47
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2262778
PubChem 76319470
CONTENTS