1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea

C19H18BrN3O3 — CID 108872403

IUPAC1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)Nc3ccc(Br)cc3)cc2C1=O
InChIInChI=1S/C19H18BrN3O3/c1-11(2)10-23-17(24)15-8-7-14(9-16(15)18(23)25)22-19(26)21-13-5-3-12(20)4-6-13/h3-9,11H,10H2,1-2H3,(H2,21,22,26)
InChIKeyRNSODYSCYCOTSK-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.35
Rot. Bonds4

About 1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea

1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (PubChem CID 108872403) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
PubChem CID108872403
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)Nc3ccc(Br)cc3)cc2C1=O
InChIInChI=1S/C19H18BrN3O3/c1-11(2)10-23-17(24)15-8-7-14(9-16(15)18(23)25)22-19(26)21-13-5-3-12(20)4-6-13/h3-9,11H,10H2,1-2H3,(H2,21,22,26)
InChIKeyRNSODYSCYCOTSK-UHFFFAOYSA-N
XLogP4.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.35
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-(5-bromopyrimidin-2-yl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872755
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
CID 108872468
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(4-methyl-2-pyridinyl)urea
CID 108872704
1-(2-cyanoethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872763
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-phenylsulfanylphenyl)urea
CID 108872514
1,1-bis(2-hydroxyethyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872480
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea (CID 108872403) is 1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is CC(C)CN1C(=O)c2ccc(NC(=O)Nc3ccc(Br)cc3)cc2C1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
The InChIKey is RNSODYSCYCOTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-11(2)10-23-17(24)15-8-7-14(9-16(15)18(23)25)22-19(26)21-13-5-3-12(20)4-6-13/h3-9,11H,10H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea?
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea has a molecular weight of 416.28 g/mol, XLogP of 4.35, 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-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea is sourced from PubChem (CID 108872403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).