4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H19N3O6 — CID 58827357

IUPAC4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1ccc(OC)c(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C21H19N3O6/c1-29-11-6-8-16(30-2)14(10-11)22-13-5-3-4-12-18(13)21(28)24(20(12)27)15-7-9-17(25)23-19(15)26/h3-6,8,10,15,22H,7,9H2,1-2H3,(H,23,25,26)
InChIKeyFQOBRIMZERWFKV-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.85
Rot. Bonds5

About 4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 58827357) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID58827357
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1ccc(OC)c(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C21H19N3O6/c1-29-11-6-8-16(30-2)14(10-11)22-13-5-3-4-12-18(13)21(28)24(20(12)27)15-7-9-17(25)23-19(15)26/h3-6,8,10,15,22H,7,9H2,1-2H3,(H,23,25,26)
InChIKeyFQOBRIMZERWFKV-UHFFFAOYSA-N
XLogP1.85
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(4-methoxyanilino)isoindole-1,3-dione;ethane
CID 143421244
4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 139184599
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione
CID 139441450
4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170242906
2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
CID 58307217
2-(2,6-dioxopiperidin-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]isoindole-1,3-dione
CID 171726342
2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione
CID 156686292
4-(cyclopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153358702
N-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-methoxyacetamide;sulfane
CID 157200020
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanal;methanol
CID 168902985
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 175333442

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 58827357) is 4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1ccc(OC)c(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is FQOBRIMZERWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-29-11-6-8-16(30-2)14(10-11)22-13-5-3-4-12-18(13)21(28)24(20(12)27)15-7-9-17(25)23-19(15)26/h3-6,8,10,15,22H,7,9H2,1-2H3,(H,23,25,26).
What are the key properties of 4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 409.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 58827357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).