1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea

C16H23BrN4O2 — CID 171933322

IUPAC1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea
SMILESCC(C)N1CCN(C(=O)CNC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN4O2/c1-12(2)20-7-9-21(10-8-20)15(22)11-18-16(23)19-14-5-3-13(17)4-6-14/h3-6,12H,7-11H2,1-2H3,(H2,18,19,23)
InChIKeyRXCRVVGJSXSGIS-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.12
Rot. Bonds4

About 1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea

1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea (PubChem CID 171933322) has the molecular formula C16H23BrN4O2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea
PubChem CID171933322
Molecular FormulaC16H23BrN4O2
Molecular Weight383.29 g/mol
Exact Mass382.10
IUPAC Name1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea
SMILESCC(C)N1CCN(C(=O)CNC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN4O2/c1-12(2)20-7-9-21(10-8-20)15(22)11-18-16(23)19-14-5-3-13(17)4-6-14/h3-6,12H,7-11H2,1-2H3,(H2,18,19,23)
InChIKeyRXCRVVGJSXSGIS-UHFFFAOYSA-N
XLogP2.12
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-3-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]urea
CID 171933307
N-(4-bromophenyl)-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 34773243
1-[2-(azepan-1-yl)-2-oxoethyl]-3-phenylurea
CID 24583495
1-(4-fluorophenyl)-3-(2-oxo-2-piperazin-1-ylethyl)urea
CID 61177229
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid
CID 126520524
4-bromo-N-[2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 112806843
2-[1-(4-bromophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60694356
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride
CID 119423845
1-(4-chlorophenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 110371137
1-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 60545834
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea (CID 171933322) is 1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea is CC(C)N1CCN(C(=O)CNC(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea?
The InChIKey is RXCRVVGJSXSGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2/c1-12(2)20-7-9-21(10-8-20)15(22)11-18-16(23)19-14-5-3-13(17)4-6-14/h3-6,12H,7-11H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea?
1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea has a molecular weight of 383.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 171933322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).