2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione

C21H19N3O5 — CID 170978191

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione
SMILESCNCc1ccc(Oc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H19N3O5/c1-22-11-12-5-7-13(8-6-12)29-16-4-2-3-14-18(16)21(28)24(20(14)27)15-9-10-17(25)23-19(15)26/h2-8,15,22H,9-11H2,1H3,(H,23,25,26)
InChIKeyMRRHCPLHZIZIHA-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.60
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione (PubChem CID 170978191) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione
PubChem CID170978191
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione
SMILESCNCc1ccc(Oc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H19N3O5/c1-22-11-12-5-7-13(8-6-12)29-16-4-2-3-14-18(16)21(28)24(20(14)27)15-9-10-17(25)23-19(15)26/h2-8,15,22H,9-11H2,1H3,(H,23,25,26)
InChIKeyMRRHCPLHZIZIHA-UHFFFAOYSA-N
XLogP1.60
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-(methylamino)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 167004668
2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione
CID 138710774
4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71066885
2-(2,6-dioxopiperidin-3-yl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione
CID 25015297
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione
CID 139441450
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]methyl]acetamide
CID 134511289
2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-(methylamino)ethoxy]propyl]isoindole-1,3-dione
CID 138694083
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl iodide
CID 164925007
2-(2,6-dioxopiperidin-3-yl)-4-[11-(methylamino)undecyl]isoindole-1,3-dione
CID 167194550
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione (CID 170978191) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione is CNCc1ccc(Oc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione?
The InChIKey is MRRHCPLHZIZIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-22-11-12-5-7-13(8-6-12)29-16-4-2-3-14-18(16)21(28)24(20(14)27)15-9-10-17(25)23-19(15)26/h2-8,15,22H,9-11H2,1H3,(H,23,25,26).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione has a molecular weight of 393.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[4-(methylaminomethyl)phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 170978191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).