[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C26H30N2O5 — CID 27703647

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C26H30N2O5/c1-16(2)20-6-5-7-21(17(3)4)25(20)27-22(29)15-33-26(32)19-10-8-18(9-11-19)14-28-23(30)12-13-24(28)31/h5-11,16-17H,12-15H2,1-4H3,(H,27,29)
InChIKeyLZOFSZGXXHGRRN-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.38
Rot. Bonds8

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 27703647) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID27703647
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C26H30N2O5/c1-16(2)20-6-5-7-21(17(3)4)25(20)27-22(29)15-33-26(32)19-10-8-18(9-11-19)14-28-23(30)12-13-24(28)31/h5-11,16-17H,12-15H2,1-4H3,(H,27,29)
InChIKeyLZOFSZGXXHGRRN-UHFFFAOYSA-N
XLogP4.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18195697
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32939173
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703777
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703682
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18202917
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573841
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505181
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2689588
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3,4,5-triethoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 27703647) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is LZOFSZGXXHGRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-16(2)20-6-5-7-21(17(3)4)25(20)27-22(29)15-33-26(32)19-10-8-18(9-11-19)14-28-23(30)12-13-24(28)31/h5-11,16-17H,12-15H2,1-4H3,(H,27,29).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 450.54 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 27703647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).