4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H22N4O4 — CID 167742236

IUPAC4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ccc(C2CN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1
InChIInChI=1S/C23H22N4O4/c24-16-6-4-13(5-7-16)15-11-26(12-15)10-14-2-1-3-17-20(14)23(31)27(22(17)30)18-8-9-19(28)25-21(18)29/h1-7,15,18H,8-12,24H2,(H,25,28,29)
InChIKeyWPXOVEHZOXDINP-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.27
Rot. Bonds4

About 4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167742236) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167742236
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ccc(C2CN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1
InChIInChI=1S/C23H22N4O4/c24-16-6-4-13(5-7-16)15-11-26(12-15)10-14-2-1-3-17-20(14)23(31)27(22(17)30)18-8-9-19(28)25-21(18)29/h1-7,15,18H,8-12,24H2,(H,25,28,29)
InChIKeyWPXOVEHZOXDINP-UHFFFAOYSA-N
XLogP1.27
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-3,5-dimethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728924
4-[[3-(1-aminocyclopropyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727847
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
4-[[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740104
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001
4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730385
4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728557
4-[(4-amino-4-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727689
4-[[3-(2-aminoethyl)-3-hydroxyazetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720275
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716654
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167742236) is 4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ccc(C2CN(Cc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1.
What is the InChIKey of 4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is WPXOVEHZOXDINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c24-16-6-4-13(5-7-16)15-11-26(12-15)10-14-2-1-3-17-20(14)23(31)27(22(17)30)18-8-9-19(28)25-21(18)29/h1-7,15,18H,8-12,24H2,(H,25,28,29).
What are the key properties of 4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 418.45 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167742236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).