1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea

C13H18BrClN2O2 — CID 111473299

IUPAC1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
SMILESCC(C)C(CCO)NC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2O2/c1-8(2)11(5-6-18)16-13(19)17-12-4-3-9(14)7-10(12)15/h3-4,7-8,11,18H,5-6H2,1-2H3,(H2,16,17,19)
InChIKeyWNKYQHSSFYKDIF-UHFFFAOYSA-N
MW349.66 g/mol
LogP3.63
Rot. Bonds5

About 1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea

1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea (PubChem CID 111473299) has the molecular formula C13H18BrClN2O2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
PubChem CID111473299
Molecular FormulaC13H18BrClN2O2
Molecular Weight349.66 g/mol
Exact Mass348.02
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
SMILESCC(C)C(CCO)NC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2O2/c1-8(2)11(5-6-18)16-13(19)17-12-4-3-9(14)7-10(12)15/h3-4,7-8,11,18H,5-6H2,1-2H3,(H2,16,17,19)
InChIKeyWNKYQHSSFYKDIF-UHFFFAOYSA-N
XLogP3.63
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473320
(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
1-(4-bromo-2-chlorophenyl)-3-methylurea
CID 21161446
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249
N-(4-bromo-2-chlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196244
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111506072
1-(5-fluoro-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111472994
1-(4-fluoro-2-methoxyphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473635

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea (CID 111473299) is 1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea is CC(C)C(CCO)NC(=O)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The InChIKey is WNKYQHSSFYKDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O2/c1-8(2)11(5-6-18)16-13(19)17-12-4-3-9(14)7-10(12)15/h3-4,7-8,11,18H,5-6H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea has a molecular weight of 349.66 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea is sourced from PubChem (CID 111473299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).