1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea

C23H22N4O6 — CID 140528236

IUPAC1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C23H22N4O6/c1-33-15-6-3-5-14(12-15)25-23(32)24-11-10-13-4-2-7-16-19(13)22(31)27(21(16)30)17-8-9-18(28)26-20(17)29/h2-7,12,17H,8-11H2,1H3,(H2,24,25,32)(H,26,28,29)
InChIKeyXBBURDFOBSKNCN-UHFFFAOYSA-N
MW450.45 g/mol
LogP1.46
Rot. Bonds6

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

1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea (PubChem CID 140528236) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea
PubChem CID140528236
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C23H22N4O6/c1-33-15-6-3-5-14(12-15)25-23(32)24-11-10-13-4-2-7-16-19(13)22(31)27(21(16)30)17-8-9-18(28)26-20(17)29/h2-7,12,17H,8-11H2,1H3,(H2,24,25,32)(H,26,28,29)
InChIKeyXBBURDFOBSKNCN-UHFFFAOYSA-N
XLogP1.46
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 24896340
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea
CID 58827288
2-(2,6-dioxopiperidin-3-yl)-4-[3-(2-methoxyethoxy)propyl]isoindole-1,3-dione
CID 155449044
1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-pyridin-4-ylurea
CID 166427163
2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-(methylamino)ethoxy]propyl]isoindole-1,3-dione
CID 138694083
2-(2,6-dioxopiperidin-3-yl)-4-[11-(methylamino)undecyl]isoindole-1,3-dione
CID 167194550
[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]-2-oxoethyl] acetate
CID 10134793
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-ethyl-1-methylurea
CID 24896343
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propan-2-yl N-methylcarbamate
CID 175085961
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
1-(3-methoxyphenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 42029830

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea (CID 140528236) is 1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea?
The InChIKey is XBBURDFOBSKNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-33-15-6-3-5-14(12-15)25-23(32)24-11-10-13-4-2-7-16-19(13)22(31)27(21(16)30)17-8-9-18(28)26-20(17)29/h2-7,12,17H,8-11H2,1H3,(H2,24,25,32)(H,26,28,29).
What are the key properties of 1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea?
1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea has a molecular weight of 450.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 140528236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).