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

C14H21BrN2O2 — CID 111473320

IUPAC1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
SMILESCc1cc(Br)ccc1NC(=O)NC(CCO)C(C)C
InChIInChI=1S/C14H21BrN2O2/c1-9(2)12(6-7-18)16-14(19)17-13-5-4-11(15)8-10(13)3/h4-5,8-9,12,18H,6-7H2,1-3H3,(H2,16,17,19)
InChIKeyLGXLLJFHAWUOAI-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.29
Rot. Bonds5

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

1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea (PubChem CID 111473320) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
PubChem CID111473320
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
SMILESCc1cc(Br)ccc1NC(=O)NC(CCO)C(C)C
InChIInChI=1S/C14H21BrN2O2/c1-9(2)12(6-7-18)16-14(19)17-13-5-4-11(15)8-10(13)3/h4-5,8-9,12,18H,6-7H2,1-3H3,(H2,16,17,19)
InChIKeyLGXLLJFHAWUOAI-UHFFFAOYSA-N
XLogP3.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473299
1-(5-fluoro-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111472994
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
(2R)-N-(4-bromo-2-methylphenyl)-2-methylpentanamide
CID 884269
1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111506072
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
1-(4-fluoro-2-methoxyphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473635
2-acetamido-N-(4-bromo-2-methylphenyl)propanamide
CID 78768995
(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654
3-amino-N-(4-bromo-2-methylphenyl)butanamide;hydrochloride
CID 119682559
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 71569333

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea (CID 111473320) is 1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea is Cc1cc(Br)ccc1NC(=O)NC(CCO)C(C)C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The InChIKey is LGXLLJFHAWUOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-9(2)12(6-7-18)16-14(19)17-13-5-4-11(15)8-10(13)3/h4-5,8-9,12,18H,6-7H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea has a molecular weight of 329.24 g/mol, XLogP of 3.29, 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-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea is sourced from PubChem (CID 111473320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).