1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea

C12H17ClN2O2 — CID 47093325

IUPAC1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
SMILESCCC(C)(O)CNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2O2/c1-3-12(2,17)8-14-11(16)15-10-6-4-9(13)5-7-10/h4-7,17H,3,8H2,1-2H3,(H2,14,15,16)
InChIKeyWETGKFTYVKCZKF-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.62
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea

1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea (PubChem CID 47093325) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
PubChem CID47093325
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
SMILESCCC(C)(O)CNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2O2/c1-3-12(2,17)8-14-11(16)15-10-6-4-9(13)5-7-10/h4-7,17H,3,8H2,1-2H3,(H2,14,15,16)
InChIKeyWETGKFTYVKCZKF-UHFFFAOYSA-N
XLogP2.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylpentyl)urea
CID 113234927
1-[(2R)-2-hydroxy-2-methylbutyl]-3-(4-methylphenyl)urea
CID 94799282
1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
CID 94797729
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 56823994
1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 94863126
1-(3-fluorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 62734848
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methylbutyl]urea
CID 94798731
1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213625
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea (CID 47093325) is 1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea is CCC(C)(O)CNC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea?
The InChIKey is WETGKFTYVKCZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-3-12(2,17)8-14-11(16)15-10-6-4-9(13)5-7-10/h4-7,17H,3,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea?
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea has a molecular weight of 256.73 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 47093325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).