(+)-(R)-1-(4-HEPTYLPHENYL)-3-(1-PHENYLETHYL)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 PORFKIBELJBSIB-GOSISDBHSA-N
Smiles CCCCCCCc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1
InChI
InChI=1S/C22H30N2O/c1-3-4-5-6-8-11-19-14-16-21(17-15-19)24-22(25)23-18(2)20-12-9-7-10-13-20/h7,9-10,12-18H,3-6,8,11H2,1-2H3,(H2,23,24,25)/t18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H30N2O
Molecular Weight 338.49
AlogP 6.13
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 41.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2271880
PubChem 76316047
CONTENTS