(+)-(R)-1-(1-PHENYLETHYL)-3-(4-PROPYLPHENYL)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 LLZHPVXBABAGHG-CQSZACIVSA-N
Smiles CCCc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1
InChI
InChI=1S/C18H22N2O/c1-3-7-15-10-12-17(13-11-15)20-18(21)19-14(2)16-8-5-4-6-9-16/h4-6,8-14H,3,7H2,1-2H3,(H2,19,20,21)/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N2O
Molecular Weight 282.38
AlogP 4.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 41.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2271868
PubChem 76326966
CONTENTS