[2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate

C25H27N3O6 — CID 4847194

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O
InChIInChI=1S/C25H27N3O6/c1-17-5-2-3-6-21(17)26-22(29)16-34-25(32)18-7-8-19-20(15-18)24(31)28(23(19)30)10-4-9-27-11-13-33-14-12-27/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,29)
InChIKeyAKYUNOMWOSDSMU-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.11
Rot. Bonds8

About [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate

[2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4847194) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4847194
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O
InChIInChI=1S/C25H27N3O6/c1-17-5-2-3-6-21(17)26-22(29)16-34-25(32)18-7-8-19-20(15-18)24(31)28(23(19)30)10-4-9-27-11-13-33-14-12-27/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,29)
InChIKeyAKYUNOMWOSDSMU-UHFFFAOYSA-N
XLogP2.11
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 16392702
3-[[[1,3-Dioxo-2-(2-oxolanylmethyl)-5-isoindolyl]-oxomethyl]amino]benzoic acid
CID 2885307
methyl 3-{[(2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoate
CID 1359438
1,3-Diketo-2-phenethyl-isoindoline-5-carboxylic acid [2-keto-2-(p-phenetidino)ethyl] ester
CID 1188295
2-(1,3-dioxoisoindol-2-yl)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2387645
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2426931
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2448288
(2-Anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2455239
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2499204
[2-(2-Methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2642293
[1-[4-(Dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 3407698
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491262

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate (CID 4847194) is [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is AKYUNOMWOSDSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-17-5-2-3-6-21(17)26-22(29)16-34-25(32)18-7-8-19-20(15-18)24(31)28(23(19)30)10-4-9-27-11-13-33-14-12-27/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,29).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4847194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).