3-(4-bromo-2-ethylphenyl)-1,1-diethylurea

C13H19BrN2O — CID 81003513

IUPAC3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
SMILESCCc1cc(Br)ccc1NC(=O)N(CC)CC
InChIInChI=1S/C13H19BrN2O/c1-4-10-9-11(14)7-8-12(10)15-13(17)16(5-2)6-3/h7-9H,4-6H2,1-3H3,(H,15,17)
InChIKeyIOILWPIPXUTDJY-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.89
Rot. Bonds4

About 3-(4-bromo-2-ethylphenyl)-1,1-diethylurea

3-(4-bromo-2-ethylphenyl)-1,1-diethylurea (PubChem CID 81003513) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-(4-bromo-2-ethylphenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
PubChem CID81003513
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
SMILESCCc1cc(Br)ccc1NC(=O)N(CC)CC
InChIInChI=1S/C13H19BrN2O/c1-4-10-9-11(14)7-8-12(10)15-13(17)16(5-2)6-3/h7-9H,4-6H2,1-3H3,(H,15,17)
InChIKeyIOILWPIPXUTDJY-UHFFFAOYSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid
CID 81289269
3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
CID 60562444
N-(4-bromo-2-ethylphenyl)-2-sulfanylacetamide
CID 81289356
2-amino-N-(4-bromo-2-ethylphenyl)acetamide;hydrochloride
CID 119291314
1-(4-bromo-2-ethylphenyl)-3-propylurea
CID 6467713
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
CID 61205603
(Z)-N-(4-bromo-2-ethylphenyl)-2-methylpent-2-enamide
CID 81003703
1-(4-bromo-2-ethylphenyl)-3-(2-bromophenyl)urea
CID 17217802
3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851774
N-(4-bromo-2-ethylphenyl)-3-(ethylamino)propanamide
CID 81291962
N-(4-bromo-2-ethylphenyl)-2-(4-sulfanylphenyl)acetamide
CID 107033074
(2S)-2-amino-N-(4-bromo-2-ethylphenyl)butanamide;hydrochloride
CID 119291319

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-ethylphenyl)-1,1-diethylurea?
The IUPAC name of 3-(4-bromo-2-ethylphenyl)-1,1-diethylurea (CID 81003513) is 3-(4-bromo-2-ethylphenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(4-bromo-2-ethylphenyl)-1,1-diethylurea?
The canonical SMILES for 3-(4-bromo-2-ethylphenyl)-1,1-diethylurea is CCc1cc(Br)ccc1NC(=O)N(CC)CC.
What is the InChIKey of 3-(4-bromo-2-ethylphenyl)-1,1-diethylurea?
The InChIKey is IOILWPIPXUTDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-4-10-9-11(14)7-8-12(10)15-13(17)16(5-2)6-3/h7-9H,4-6H2,1-3H3,(H,15,17).
What are the key properties of 3-(4-bromo-2-ethylphenyl)-1,1-diethylurea?
3-(4-bromo-2-ethylphenyl)-1,1-diethylurea has a molecular weight of 299.21 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-ethylphenyl)-1,1-diethylurea is sourced from PubChem (CID 81003513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).