1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea

C22H20N4O6 — CID 136658572

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N=Cc1cccc2c(O)n(C3CCC(=O)NC3=O)c(O)c12
InChIInChI=1S/C22H20N4O6/c1-32-16-8-3-2-7-14(16)24-22(31)23-11-12-5-4-6-13-18(12)21(30)26(20(13)29)15-9-10-17(27)25-19(15)28/h2-8,11,15,29-30H,9-10H2,1H3,(H,24,31)(H,25,27,28)
InChIKeyRXKHGEJHIMTKIZ-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.69
Rot. Bonds4

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

1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea (PubChem CID 136658572) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea
PubChem CID136658572
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N=Cc1cccc2c(O)n(C3CCC(=O)NC3=O)c(O)c12
InChIInChI=1S/C22H20N4O6/c1-32-16-8-3-2-7-14(16)24-22(31)23-11-12-5-4-6-13-18(12)21(30)26(20(13)29)15-9-10-17(27)25-19(15)28/h2-8,11,15,29-30H,9-10H2,1H3,(H,24,31)(H,25,27,28)
InChIKeyRXKHGEJHIMTKIZ-UHFFFAOYSA-N
XLogP2.69
TPSA142.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea
CID 136627530
tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate
CID 174319063
3-(7-methoxy-3-oxo-1,2-benzoselenazol-2-yl)piperidine-2,6-dione
CID 157440550
3-(5-fluoro-1,3-dihydroxyisoindol-2-yl)piperidine-2,6-dione
CID 175801319
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 58827357
[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]carbamoylmercury
CID 144668416
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 91101971
3-(7-methoxy-3H-1,2-benzoselenazol-2-yl)piperidine-2,6-dione
CID 159386129
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-methoxybenzamide
CID 91476634
3-(4-ethyl-1,3-dimethylideneisoindol-2-yl)piperidine-2,6-dione
CID 144735375
(Z)-2-cyclohexyl-N-(2-methoxyphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 134920374

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea (CID 136658572) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N=Cc1cccc2c(O)n(C3CCC(=O)NC3=O)c(O)c12.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea?
The InChIKey is RXKHGEJHIMTKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-32-16-8-3-2-7-14(16)24-22(31)23-11-12-5-4-6-13-18(12)21(30)26(20(13)29)15-9-10-17(27)25-19(15)28/h2-8,11,15,29-30H,9-10H2,1H3,(H,24,31)(H,25,27,28).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea has a molecular weight of 436.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 136658572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).