1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea

C14H21BrN2O2 — CID 111431387

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C14H21BrN2O2/c1-4-5-12(18)8-16-14(19)17-13-9(2)6-11(15)7-10(13)3/h6-7,12,18H,4-5,8H2,1-3H3,(H2,16,17,19)
InChIKeyXUJJEDDYAYOAQK-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.35
Rot. Bonds5

About 1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea

1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea (PubChem CID 111431387) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea
PubChem CID111431387
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C14H21BrN2O2/c1-4-5-12(18)8-16-14(19)17-13-9(2)6-11(15)7-10(13)3/h6-7,12,18H,4-5,8H2,1-3H3,(H2,16,17,19)
InChIKeyXUJJEDDYAYOAQK-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217961
3,5-dibromo-N-(2-hydroxypentyl)benzamide
CID 103909287
1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47237413
1-(2-hydroxypentyl)-3-pyridin-4-ylurea
CID 111119369
2-hydroxy-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 66167337
1-(3-fluorophenyl)-3-(2-hydroxypentyl)urea
CID 111119363
2-amino-4-bromo-N-(2-hydroxypentyl)benzamide
CID 113495833
1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea
CID 52663906
1-(4-bromo-2,6-dimethylphenyl)-3-[(2-methylfuran-3-yl)methyl]urea
CID 71937795
1-(4-bromo-2,6-dimethylphenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754639
N'-(3,5-dichloro-4-methylphenyl)-N-(2-hydroxypentyl)oxamide
CID 111121391
(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965677

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea (CID 111431387) is 1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea is CCCC(O)CNC(=O)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea?
The InChIKey is XUJJEDDYAYOAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-4-5-12(18)8-16-14(19)17-13-9(2)6-11(15)7-10(13)3/h6-7,12,18H,4-5,8H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea?
1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea has a molecular weight of 329.24 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea is sourced from PubChem (CID 111431387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).