1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea

C22H22BrN3O3 — CID 108874226

IUPAC1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
SMILESO=C(NCc1cccc(Br)c1)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C22H22BrN3O3/c23-15-6-4-5-14(11-15)13-24-22(29)25-16-9-10-18-19(12-16)21(28)26(20(18)27)17-7-2-1-3-8-17/h4-6,9-12,17H,1-3,7-8,13H2,(H2,24,25,29)
InChIKeyCIXFGENRJRIMMN-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.70
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea

1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea (PubChem CID 108874226) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
PubChem CID108874226
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
SMILESO=C(NCc1cccc(Br)c1)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C22H22BrN3O3/c23-15-6-4-5-14(11-15)13-24-22(29)25-16-9-10-18-19(12-16)21(28)26(20(18)27)17-7-2-1-3-8-17/h4-6,9-12,17H,1-3,7-8,13H2,(H2,24,25,29)
InChIKeyCIXFGENRJRIMMN-UHFFFAOYSA-N
XLogP4.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.70
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-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108874028
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(3-phenylpropyl)urea
CID 108874248
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-hydroxypropyl)urea
CID 108874045
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-methylphenyl)urea
CID 108873895
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
CID 108874216
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-[4-(diethylamino)phenyl]urea
CID 108874139
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-propan-2-ylphenyl)urea
CID 108873904
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea
CID 169358891
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108873909
1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108873963
1-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)urea
CID 60969136

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea (CID 108874226) is 1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea is O=C(NCc1cccc(Br)c1)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
The InChIKey is CIXFGENRJRIMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c23-15-6-4-5-14(11-15)13-24-22(29)25-16-9-10-18-19(12-16)21(28)26(20(18)27)17-7-2-1-3-8-17/h4-6,9-12,17H,1-3,7-8,13H2,(H2,24,25,29).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea has a molecular weight of 456.34 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea is sourced from PubChem (CID 108874226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).