1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea

C16H23BrN2O2 — CID 158170936

IUPAC1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea
SMILESCCC(C)(CC)CC(=O)CNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2/c1-4-16(3,5-2)10-14(20)11-18-15(21)19-13-8-6-12(17)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,21)
InChIKeyPCXMADQULPPMMZ-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.36
Rot. Bonds7

About 1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea

1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea (PubChem CID 158170936) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea
PubChem CID158170936
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea
SMILESCCC(C)(CC)CC(=O)CNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2/c1-4-16(3,5-2)10-14(20)11-18-15(21)19-13-8-6-12(17)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,21)
InChIKeyPCXMADQULPPMMZ-UHFFFAOYSA-N
XLogP4.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430785
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
2-[(4-bromophenyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 60605382
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 71672109
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126520434
1-(4-bromophenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894240
N-[2-(4-bromoanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 36899593
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid
CID 126520524
4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid
CID 118434535
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea (CID 158170936) is 1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea is CCC(C)(CC)CC(=O)CNC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea?
The InChIKey is PCXMADQULPPMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-4-16(3,5-2)10-14(20)11-18-15(21)19-13-8-6-12(17)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea?
1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea has a molecular weight of 355.28 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea is sourced from PubChem (CID 158170936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).