3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea

C13H19BrN2O3 — CID 111925952

IUPAC3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
SMILESCc1ccc(NC(=O)N(CCO)CCCO)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-10-3-4-11(9-12(10)14)15-13(19)16(6-8-18)5-2-7-17/h3-4,9,17-18H,2,5-8H2,1H3,(H,15,19)
InChIKeySNZDUPIXZGTIBS-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.97
Rot. Bonds6

About 3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea

3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea (PubChem CID 111925952) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
PubChem CID111925952
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
SMILESCc1ccc(NC(=O)N(CCO)CCCO)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-10-3-4-11(9-12(10)14)15-13(19)16(6-8-18)5-2-7-17/h3-4,9,17-18H,2,5-8H2,1H3,(H,15,19)
InChIKeySNZDUPIXZGTIBS-UHFFFAOYSA-N
XLogP1.97
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-ethyl-1-(3-hydroxypropyl)urea
CID 115662904
3-(3-fluoro-4-methylphenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 111431069
1-(2-hydroxyethyl)-1-(2-methoxyethyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 111473504
2-bromo-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]-1-methylbenzene
CID 114134965
1-(2-hydroxyethyl)-3-(3-methylphenyl)-1-propylurea
CID 60736581
1-butyl-1-(2-hydroxyethyl)-3-(3-methyl-4-propan-2-yloxyphenyl)urea
CID 111475205
3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide
CID 113115838
3-(3-bromophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 52910304
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
2-[acetyl(3-methoxypropyl)amino]-N-(3-bromo-4-methylphenyl)acetamide
CID 113160116
1-butyl-3-(3-fluoro-4-methylsulfanylphenyl)-1-(2-hydroxyethyl)urea
CID 111475389
3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120344

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea (CID 111925952) is 3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea is Cc1ccc(NC(=O)N(CCO)CCCO)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea?
The InChIKey is SNZDUPIXZGTIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-10-3-4-11(9-12(10)14)15-13(19)16(6-8-18)5-2-7-17/h3-4,9,17-18H,2,5-8H2,1H3,(H,15,19).
What are the key properties of 3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea?
3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea has a molecular weight of 331.21 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 111925952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).