3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea

C12H17BrN2O2 — CID 60562444

IUPAC3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(Br)ccc1OC
InChIInChI=1S/C12H17BrN2O2/c1-4-15(5-2)12(16)14-10-8-9(13)6-7-11(10)17-3/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKeyVNZUHVPVCQTGBX-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.33
Rot. Bonds4

About 3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea

3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea (PubChem CID 60562444) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
PubChem CID60562444
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(Br)ccc1OC
InChIInChI=1S/C12H17BrN2O2/c1-4-15(5-2)12(16)14-10-8-9(13)6-7-11(10)17-3/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKeyVNZUHVPVCQTGBX-UHFFFAOYSA-N
XLogP3.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 110902709
3-(5-bromo-2-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea
CID 60562828
3-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1,1-diethylurea
CID 17257281
3-(2,4-dibromo-5-methoxyphenyl)-1,1-diethylurea
CID 103412392
3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
CID 81003513
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CID 12532225
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N-(5-bromo-2-methoxyphenyl)-2-methoxyacetamide
CID 61072543
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
N-(5-bromo-2-methoxyphenyl)-3-methylbutanamide
CID 47317654
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CID 60540438
4-bromo-N-(5-bromo-2-methoxyphenyl)-2-methoxybenzamide
CID 78987917

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea (CID 60562444) is 3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea is CCN(CC)C(=O)Nc1cc(Br)ccc1OC.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea?
The InChIKey is VNZUHVPVCQTGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-4-15(5-2)12(16)14-10-8-9(13)6-7-11(10)17-3/h6-8H,4-5H2,1-3H3,(H,14,16).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea?
3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea has a molecular weight of 301.18 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea is sourced from PubChem (CID 60562444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).