1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea

C18H16BrN3O3 — CID 108875097

IUPAC1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)c2ccccc2C1=O)NCc1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O3/c19-13-7-5-12(6-8-13)11-21-18(25)20-9-10-22-16(23)14-3-1-2-4-15(14)17(22)24/h1-8H,9-11H2,(H2,20,21,25)
InChIKeyHRJHBSDGRLZFRP-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.54
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea

1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea (PubChem CID 108875097) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
PubChem CID108875097
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)c2ccccc2C1=O)NCc1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O3/c19-13-7-5-12(6-8-13)11-21-18(25)20-9-10-22-16(23)14-3-1-2-4-15(14)17(22)24/h1-8H,9-11H2,(H2,20,21,25)
InChIKeyHRJHBSDGRLZFRP-UHFFFAOYSA-N
XLogP2.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108890008
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108875100
1-[(4-bromophenyl)methyl]-3-[2-(2-chlorophenyl)ethyl]urea
CID 108899597
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[(3-methylphenyl)methyl]urea
CID 108890011
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108874898
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 108875104
1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea
CID 66491140
1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea (CID 108875097) is 1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea is O=C(NCCN1C(=O)c2ccccc2C1=O)NCc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
The InChIKey is HRJHBSDGRLZFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c19-13-7-5-12(6-8-13)11-21-18(25)20-9-10-22-16(23)14-3-1-2-4-15(14)17(22)24/h1-8H,9-11H2,(H2,20,21,25).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea?
1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea has a molecular weight of 402.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea is sourced from PubChem (CID 108875097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).