3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea

C13H19BrN2O3 — CID 47376187

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-5-16(6-2)13(17)15-10-8-12(19-4)11(18-3)7-9(10)14/h7-8H,5-6H2,1-4H3,(H,15,17)
InChIKeyDBVSUDHXWYODFF-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.34
Rot. Bonds5

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

3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea (PubChem CID 47376187) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea
PubChem CID47376187
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-5-16(6-2)13(17)15-10-8-12(19-4)11(18-3)7-9(10)14/h7-8H,5-6H2,1-4H3,(H,15,17)
InChIKeyDBVSUDHXWYODFF-UHFFFAOYSA-N
XLogP3.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea (CID 47376187) is 3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea is CCN(CC)C(=O)Nc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea?
The InChIKey is DBVSUDHXWYODFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-5-16(6-2)13(17)15-10-8-12(19-4)11(18-3)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)-1,1-diethylurea?
3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea has a molecular weight of 331.21 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-1,1-diethylurea is sourced from PubChem (CID 47376187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).