1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea

C20H23N3O4 — CID 157343152

IUPAC1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea
SMILESC=C1CCC(N2C(=O)c3cccc(CN(C)C(=O)N(C)C)c3C2=O)C(=O)C1
InChIInChI=1S/C20H23N3O4/c1-12-8-9-15(16(24)10-12)23-18(25)14-7-5-6-13(17(14)19(23)26)11-22(4)20(27)21(2)3/h5-7,15H,1,8-11H2,2-4H3
InChIKeyXALILQCMPPOHFE-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.07
Rot. Bonds3

About 1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea

1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea (PubChem CID 157343152) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea
PubChem CID157343152
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea
SMILESC=C1CCC(N2C(=O)c3cccc(CN(C)C(=O)N(C)C)c3C2=O)C(=O)C1
InChIInChI=1S/C20H23N3O4/c1-12-8-9-15(16(24)10-12)23-18(25)14-7-5-6-13(17(14)19(23)26)11-22(4)20(27)21(2)3/h5-7,15H,1,8-11H2,2-4H3
InChIKeyXALILQCMPPOHFE-UHFFFAOYSA-N
XLogP2.07
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
4-cyclopentyl-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione
CID 159610114
1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
CID 123831828
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-ethyl-1-methylurea
CID 24896343
4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione
CID 157438248
3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea
CID 24895898
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
CID 157384519
4-(3,4-dihydro-2H-chromen-2-ylmethoxy)-2-(4-methylidene-2-oxocyclohexyl)isoindole-1,3-dione
CID 158105718
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 24896340
3-tert-butyl-1-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 158601626
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 58307284

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea?
The IUPAC name of 1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea (CID 157343152) is 1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea.
What is the SMILES notation for 1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea?
The canonical SMILES for 1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea is C=C1CCC(N2C(=O)c3cccc(CN(C)C(=O)N(C)C)c3C2=O)C(=O)C1.
What is the InChIKey of 1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea?
The InChIKey is XALILQCMPPOHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-12-8-9-15(16(24)10-12)23-18(25)14-7-5-6-13(17(14)19(23)26)11-22(4)20(27)21(2)3/h5-7,15H,1,8-11H2,2-4H3.
What are the key properties of 1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea?
1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea has a molecular weight of 369.42 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-[[2-(4-methylidene-2-oxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]urea is sourced from PubChem (CID 157343152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).