4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C23H19N3O4 — CID 89130864

IUPAC4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(NCc4cc5ccccc5o4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H19N3O4/c1-13-9-10-18(21(27)25-13)26-22(28)16-6-4-7-17(20(16)23(26)29)24-12-15-11-14-5-2-3-8-19(14)30-15/h2-8,11,18,24H,1,9-10,12H2,(H,25,27)
InChIKeyYOAPELUFWJFCBF-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.43
Rot. Bonds4

About 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 89130864) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID89130864
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(NCc4cc5ccccc5o4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H19N3O4/c1-13-9-10-18(21(27)25-13)26-22(28)16-6-4-7-17(20(16)23(26)29)24-12-15-11-14-5-2-3-8-19(14)30-15/h2-8,11,18,24H,1,9-10,12H2,(H,25,27)
InChIKeyYOAPELUFWJFCBF-UHFFFAOYSA-N
XLogP3.43
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3-oxoisoindol-4-yl]methylcarbamic acid
CID 89387907
4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170242906
4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247
2-(2,6-dioxopiperidin-3-yl)-4-(pyridin-3-ylmethylamino)isoindole-1,3-dione;methane
CID 159320213
3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal
CID 145256106
4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 177002953
4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157023582
4-[[4-(azonan-1-ylmethyl)phenyl]methylamino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 174350229
1,1-diethyl-3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]urea
CID 21040121
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione
CID 170002551
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 89130864) is 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(NCc4cc5ccccc5o4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is YOAPELUFWJFCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-13-9-10-18(21(27)25-13)26-22(28)16-6-4-7-17(20(16)23(26)29)24-12-15-11-14-5-2-3-8-19(14)30-15/h2-8,11,18,24H,1,9-10,12H2,(H,25,27).
What are the key properties of 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 401.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-ylmethylamino)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 89130864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).