3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea

C18H19N3O5 — CID 58307221

IUPAC3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C18H19N3O5/c1-20(2)18(26)19-9-10-4-3-5-12-15(10)17(25)21(16(12)24)13-7-6-11(22)8-14(13)23/h3-5,13H,6-9H2,1-2H3,(H,19,26)
InChIKeyVQYASGBNWNGZBI-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.74
Rot. Bonds3

About 3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea

3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea (PubChem CID 58307221) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
PubChem CID58307221
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C18H19N3O5/c1-20(2)18(26)19-9-10-4-3-5-12-15(10)17(25)21(16(12)24)13-7-6-11(22)8-14(13)23/h3-5,13H,6-9H2,1-2H3,(H,19,26)
InChIKeyVQYASGBNWNGZBI-UHFFFAOYSA-N
XLogP0.74
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 58307284
2-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 58307267
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide
CID 58307246
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
CID 157384519
1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea
CID 21040121
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide
CID 58307187
1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
CID 123831828
1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea
CID 157343152
N-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-2-(1-methylindol-3-yl)acetamide
CID 163967404
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-ethyl-1-methylurea
CID 24896343
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea (CID 58307221) is 3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of 3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea?
The InChIKey is VQYASGBNWNGZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-20(2)18(26)19-9-10-4-3-5-12-15(10)17(25)21(16(12)24)13-7-6-11(22)8-14(13)23/h3-5,13H,6-9H2,1-2H3,(H,19,26).
What are the key properties of 3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea?
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea has a molecular weight of 357.37 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 58307221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).