[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C26H29N3O6 — CID 23097797

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCN4CCOCC4)C3=O)cc2)cc1
InChIInChI=1S/C26H29N3O6/c1-18-2-4-19(5-3-18)23(30)17-35-26(33)20-6-8-21(9-7-20)29-24(31)16-22(25(29)32)27-10-11-28-12-14-34-15-13-28/h2-9,22,27H,10-17H2,1H3
InChIKeyOSUNLOZQVMXYCY-UHFFFAOYSA-N
MW479.53 g/mol
LogP1.59
Rot. Bonds9

About [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23097797) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23097797
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCN4CCOCC4)C3=O)cc2)cc1
InChIInChI=1S/C26H29N3O6/c1-18-2-4-19(5-3-18)23(30)17-35-26(33)20-6-8-21(9-7-20)29-24(31)16-22(25(29)32)27-10-11-28-12-14-34-15-13-28/h2-9,22,27H,10-17H2,1H3
InChIKeyOSUNLOZQVMXYCY-UHFFFAOYSA-N
XLogP1.59
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168592
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168459
(3R)-1-(4-ethoxyphenyl)-3-(2-morpholin-4-ylethylamino)pyrrolidine-2,5-dione
CID 843089
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101424
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099131
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167498
ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27891590
[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22775595
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23094998
ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98244664
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[2-(cyclohexen-1-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100496
phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21168678

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23097797) is [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCN4CCOCC4)C3=O)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is OSUNLOZQVMXYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-18-2-4-19(5-3-18)23(30)17-35-26(33)20-6-8-21(9-7-20)29-24(31)16-22(25(29)32)27-10-11-28-12-14-34-15-13-28/h2-9,22,27H,10-17H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 479.53 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23097797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).