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

C25H27N3O6 — CID 58307158

IUPAC4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
SMILESCOc1cc(OCCN(C)C)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C25H27N3O6/c1-27(2)11-12-34-16-8-9-18(22(14-16)33-3)26-19-6-4-5-17-23(19)25(32)28(24(17)31)20-10-7-15(29)13-21(20)30/h4-6,8-9,14,20,26H,7,10-13H2,1-3H3
InChIKeyPFYCQVJNUOGCSU-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.67
Rot. Bonds8

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

4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (PubChem CID 58307158) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
PubChem CID58307158
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
SMILESCOc1cc(OCCN(C)C)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C25H27N3O6/c1-27(2)11-12-34-16-8-9-18(22(14-16)33-3)26-19-6-4-5-17-23(19)25(32)28(24(17)31)20-10-7-15(29)13-21(20)30/h4-6,8-9,14,20,26H,7,10-13H2,1-3H3
InChIKeyPFYCQVJNUOGCSU-UHFFFAOYSA-N
XLogP2.67
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-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
4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307150
2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
CID 58307217
2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione
CID 58307183
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 58827357
2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
CID 160991539
2-(2,6-dioxopiperidin-3-yl)-4-(4-methoxyanilino)isoindole-1,3-dione;ethane
CID 143421244
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
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide
CID 58307187

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (CID 58307158) is 4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is COc1cc(OCCN(C)C)ccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The InChIKey is PFYCQVJNUOGCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-27(2)11-12-34-16-8-9-18(22(14-16)33-3)26-19-6-4-5-17-23(19)25(32)28(24(17)31)20-10-7-15(29)13-21(20)30/h4-6,8-9,14,20,26H,7,10-13H2,1-3H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione has a molecular weight of 465.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 58307158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).