1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea

C23H22N4O6 — CID 24896340

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C23H22N4O6/c1-26(23(32)24-14-6-4-7-15(11-14)33-2)12-13-5-3-8-16-19(13)22(31)27(21(16)30)17-9-10-18(28)25-20(17)29/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,32)(H,25,28,29)
InChIKeyUPZIYCZNVWWHGE-UHFFFAOYSA-N
MW450.45 g/mol
LogP1.76
Rot. Bonds5

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea

1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (PubChem CID 24896340) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
PubChem CID24896340
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C23H22N4O6/c1-26(23(32)24-14-6-4-7-15(11-14)33-2)12-13-5-3-8-16-19(13)22(31)27(21(16)30)17-9-10-18(28)25-20(17)29/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,32)(H,25,28,29)
InChIKeyUPZIYCZNVWWHGE-UHFFFAOYSA-N
XLogP1.76
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea
CID 140528236
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-ethyl-1-methylurea
CID 24896343
3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea
CID 24895898
3-(3-chlorophenyl)-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-1-methylurea
CID 24895847
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea
CID 58827288
1-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
CID 123831828
2-(2,6-dioxopiperidin-3-yl)-4-[3-(2-methoxyethoxy)propyl]isoindole-1,3-dione
CID 155449044
3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]carbamoyl-methylamino]propyl carbamate
CID 126615972
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propan-2-yl N-methylcarbamate
CID 175085961
3-(3-methoxyphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 51328293
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 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (CID 24896340) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is COc1cccc(NC(=O)N(C)Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
The InChIKey is UPZIYCZNVWWHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-26(23(32)24-14-6-4-7-15(11-14)33-2)12-13-5-3-8-16-19(13)22(31)27(21(16)30)17-9-10-18(28)25-20(17)29/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,32)(H,25,28,29).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea has a molecular weight of 450.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 24896340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).