3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea

C13H19BrN2O4 — CID 47376181

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea
SMILESCOCCN(C)C(=O)Nc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H19BrN2O4/c1-16(5-6-18-2)13(17)15-10-8-12(20-4)11(19-3)7-9(10)14/h7-8H,5-6H2,1-4H3,(H,15,17)
InChIKeyXCCLQEXUPHVPCO-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.58
Rot. Bonds6

About 3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea

3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea (PubChem CID 47376181) has the molecular formula C13H19BrN2O4 and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea
PubChem CID47376181
Molecular FormulaC13H19BrN2O4
Molecular Weight347.21 g/mol
Exact Mass346.05
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea
SMILESCOCCN(C)C(=O)Nc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H19BrN2O4/c1-16(5-6-18-2)13(17)15-10-8-12(20-4)11(19-3)7-9(10)14/h7-8H,5-6H2,1-4H3,(H,15,17)
InChIKeyXCCLQEXUPHVPCO-UHFFFAOYSA-N
XLogP2.58
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dibromo-5-methoxyphenyl)-1,1-diethylurea
CID 103412392
1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea
CID 60569611
3-(5-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324738
1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea
CID 47375927
3-(3-bromo-4-methoxyphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 71857846
3-(4-iodophenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324452
2-hydroxy-3-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458477
1-butyl-3-(2,4-dimethoxyphenyl)-1-methylurea
CID 23849485
2-chloro-6-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 63723134
3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 82833257
2-amino-N-(2-bromo-4,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119301241
2-amino-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 103413499

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea (CID 47376181) is 3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea is COCCN(C)C(=O)Nc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea?
The InChIKey is XCCLQEXUPHVPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4/c1-16(5-6-18-2)13(17)15-10-8-12(20-4)11(19-3)7-9(10)14/h7-8H,5-6H2,1-4H3,(H,15,17).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea?
3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea has a molecular weight of 347.21 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea is sourced from PubChem (CID 47376181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).