1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea

C13H19ClN2O2 — CID 96504157

IUPAC1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
SMILESCC(C)(C)[C@@H](CO)NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-13(2,3)11(8-17)16-12(18)15-10-6-4-5-9(14)7-10/h4-7,11,17H,8H2,1-3H3,(H2,15,16,18)/t11-/m1/s1
InChIKeyVHGFFUSSTHNWSM-LLVKDONJSA-N
MW270.76 g/mol
LogP2.87
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea

1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea (PubChem CID 96504157) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
PubChem CID96504157
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
SMILESCC(C)(C)[C@@H](CO)NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-13(2,3)11(8-17)16-12(18)15-10-6-4-5-9(14)7-10/h4-7,11,17H,8H2,1-3H3,(H2,15,16,18)/t11-/m1/s1
InChIKeyVHGFFUSSTHNWSM-LLVKDONJSA-N
XLogP2.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 99777248
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
1-(3-chlorophenyl)-3-(3-oxopentan-2-yl)urea
CID 64993875
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)phenyl]urea
CID 60676894
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
CID 110495007
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
1-[1-(3-chlorophenyl)ethyl]-3-(3-methylphenyl)urea
CID 47103423
1-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxy]urea
CID 115865549
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea
CID 61122602
tert-butyl 2-[(3-chlorophenyl)carbamoylamino]acetate
CID 140974829

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea (CID 96504157) is 1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea is CC(C)(C)[C@@H](CO)NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
The InChIKey is VHGFFUSSTHNWSM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-13(2,3)11(8-17)16-12(18)15-10-6-4-5-9(14)7-10/h4-7,11,17H,8H2,1-3H3,(H2,15,16,18)/t11-/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea has a molecular weight of 270.76 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 96504157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).