1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea

C24H26N2O3 — CID 11003662

IUPAC1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)N(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H26N2O3/c1-18(23(27)19-10-6-4-7-11-19)25(2)24(28)26(3)20-14-16-22(17-15-20)29-21-12-8-5-9-13-21/h4-18,23,27H,1-3H3/t18-,23-/m1/s1
InChIKeySMKGLBKYGSZACT-WZONZLPQSA-N
MW390.48 g/mol
LogP5.09
Rot. Bonds6

About 1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea

1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea (PubChem CID 11003662) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea
PubChem CID11003662
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)N(C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H26N2O3/c1-18(23(27)19-10-6-4-7-11-19)25(2)24(28)26(3)20-14-16-22(17-15-20)29-21-12-8-5-9-13-21/h4-18,23,27H,1-3H3/t18-,23-/m1/s1
InChIKeySMKGLBKYGSZACT-WZONZLPQSA-N
XLogP5.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea (CID 11003662) is 1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea is C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)N(C)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea?
The InChIKey is SMKGLBKYGSZACT-WZONZLPQSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-18(23(27)19-10-6-4-7-11-19)25(2)24(28)26(3)20-14-16-22(17-15-20)29-21-12-8-5-9-13-21/h4-18,23,27H,1-3H3/t18-,23-/m1/s1.
What are the key properties of 1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea?
1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea has a molecular weight of 390.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1,3-dimethyl-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11003662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).