1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea

C17H14BrN3O3 — CID 10134845

IUPAC1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea
SMILESCC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O3/c1-9(10-2-4-11(18)5-3-10)19-17(24)20-12-6-7-13-14(8-12)16(23)21-15(13)22/h2-9H,1H3,(H2,19,20,24)(H,21,22,23)
InChIKeyLQLFFKNEKKAESD-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.22
Rot. Bonds3

About 1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea

1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea (PubChem CID 10134845) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea
PubChem CID10134845
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea
SMILESCC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O3/c1-9(10-2-4-11(18)5-3-10)19-17(24)20-12-6-7-13-14(8-12)16(23)21-15(13)22/h2-9H,1H3,(H2,19,20,24)(H,21,22,23)
InChIKeyLQLFFKNEKKAESD-UHFFFAOYSA-N
XLogP3.22
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea
CID 48803101
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid
CID 61192686
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(4-fluorophenyl)urea
CID 26008081
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
1-(4-bromophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108869222
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid
CID 61265736
butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea
CID 91348312
5-bromo-N-(1,3-dioxoisoindol-5-yl)-2-methoxybenzamide
CID 9325662
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
5-[1-(4-ethylphenyl)ethylamino]isoindole-1,3-dione
CID 43826007
1-(4-bromo-3-methylphenyl)-3-(1-phenylethyl)urea
CID 47194369

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea (CID 10134845) is 1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea is CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea?
The InChIKey is LQLFFKNEKKAESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-9(10-2-4-11(18)5-3-10)19-17(24)20-12-6-7-13-14(8-12)16(23)21-15(13)22/h2-9H,1H3,(H2,19,20,24)(H,21,22,23).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea?
1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea has a molecular weight of 388.22 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea is sourced from PubChem (CID 10134845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).