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

C22H20N4O5 — CID 136627530

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N=Cc1cccc2c(O)n(C3CCC(=O)NC3=O)c(O)c12
InChIInChI=1S/C22H20N4O5/c1-12-5-2-3-8-15(12)24-22(31)23-11-13-6-4-7-14-18(13)21(30)26(20(14)29)16-9-10-17(27)25-19(16)28/h2-8,11,16,29-30H,9-10H2,1H3,(H,24,31)(H,25,27,28)
InChIKeySKNJUQIPZXQMTE-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.99
Rot. Bonds3

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

1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea (PubChem CID 136627530) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea
PubChem CID136627530
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N=Cc1cccc2c(O)n(C3CCC(=O)NC3=O)c(O)c12
InChIInChI=1S/C22H20N4O5/c1-12-5-2-3-8-15(12)24-22(31)23-11-13-6-4-7-14-18(13)21(30)26(20(14)29)16-9-10-17(27)25-19(16)28/h2-8,11,16,29-30H,9-10H2,1H3,(H,24,31)(H,25,27,28)
InChIKeySKNJUQIPZXQMTE-UHFFFAOYSA-N
XLogP2.99
TPSA133.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-methoxyphenyl)urea
CID 136658572
1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea
CID 136629073
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]iminoazetidine-3-carboxamide
CID 155044289
tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate
CID 174319063
3-(5-methylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione
CID 142616477
ethane;3-(5-methylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione
CID 156795243
[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]carbamoylmercury
CID 144668416
3-(3-methylindol-1-yl)piperidine-2,6-dione
CID 138467080
3-(3,7-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 156836715
3-(5-fluoro-1,3-dihydroxyisoindol-2-yl)piperidine-2,6-dione
CID 175801319
3-(4-ethyl-1,3-dimethylideneisoindol-2-yl)piperidine-2,6-dione
CID 144735375
3-[(3E)-3-ethylidene-4-methyl-1-oxoisoindol-2-yl]piperidine-2,6-dione
CID 177344144

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea (CID 136627530) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=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-methylphenyl)urea?
The InChIKey is SKNJUQIPZXQMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-12-5-2-3-8-15(12)24-22(31)23-11-13-6-4-7-14-18(13)21(30)26(20(14)29)16-9-10-17(27)25-19(16)28/h2-8,11,16,29-30H,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-methylphenyl)urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea has a molecular weight of 420.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 4 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-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea is sourced from PubChem (CID 136627530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).