4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

C24H25N3O5 — CID 58307150

IUPAC4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
SMILESCOc1cc(CN(C)C)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C24H25N3O5/c1-26(2)13-14-7-9-17(21(11-14)32-3)25-18-6-4-5-16-22(18)24(31)27(23(16)30)19-10-8-15(28)12-20(19)29/h4-7,9,11,19,25H,8,10,12-13H2,1-3H3
InChIKeyQGVDDXZQLDDFDG-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.79
Rot. Bonds6

About 4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (PubChem CID 58307150) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
PubChem CID58307150
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
SMILESCOc1cc(CN(C)C)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C24H25N3O5/c1-26(2)13-14-7-9-17(21(11-14)32-3)25-18-6-4-5-16-22(18)24(31)27(23(16)30)19-10-8-15(28)12-20(19)29/h4-7,9,11,19,25H,8,10,12-13H2,1-3H3
InChIKeyQGVDDXZQLDDFDG-UHFFFAOYSA-N
XLogP2.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
CID 58307217
4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307158
2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione
CID 58307272
2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride
CID 123692757
2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione
CID 58307183
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
CID 149326479
2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
CID 160991539
2-(2,4-dioxocyclohexyl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 162264033
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 58827357
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (CID 58307150) is 4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is COc1cc(CN(C)C)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The InChIKey is QGVDDXZQLDDFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-26(2)13-14-7-9-17(21(11-14)32-3)25-18-6-4-5-16-22(18)24(31)27(23(16)30)19-10-8-15(28)12-20(19)29/h4-7,9,11,19,25H,8,10,12-13H2,1-3H3.
What are the key properties of 4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione has a molecular weight of 435.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 58307150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).