N-[5-(2-DIETHYLAMINOETHOXY)NAPHTHALEN-1-YL]ISOBUTYRAMIDE

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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 BOYLIYHQFRYURN-UHFFFAOYSA-N
Smiles CCN(CC)CCOc1cccc2c(NC(=O)C(C)C)cccc12
InChI
InChI=1S/C20H28N2O2/c1-5-22(6-2)13-14-24-19-12-8-9-16-17(19)10-7-11-18(16)21-20(23)15(3)4/h7-12,15H,5-6,13-14H2,1-4H3,(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28N2O2
Molecular Weight 328.45
AlogP 3.81
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 41.57
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2237844
PubChem 76322712
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