N,N-DIETHYL-N'-(2,6-DIMETHYLPHENYL)UREA

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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 CLYLARZOYMBKKK-UHFFFAOYSA-N
Smiles CCN(CC)C(=O)Nc1c(C)cccc1C
InChI
InChI=1S/C13H20N2O/c1-5-15(6-2)13(16)14-12-10(3)8-7-9-11(12)4/h7-9H,5-6H2,1-4H3,(H,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20N2O
Molecular Weight 220.31
AlogP 2.82
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 32.34
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2235380
PubChem 4144529
ZINC ZINC00397296
CONTENTS