[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate

C25H28N2O6 — CID 2691586

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)NCCC(C)C
InChIInChI=1S/C25H28N2O6/c1-4-32-21-10-9-17(14-27-23(29)18-7-5-6-8-19(18)24(27)30)13-20(21)25(31)33-15-22(28)26-12-11-16(2)3/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,26,28)
InChIKeyXNFJEPYLWNXPJS-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.20
Rot. Bonds10

About [2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate

[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (PubChem CID 2691586) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
PubChem CID2691586
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)NCCC(C)C
InChIInChI=1S/C25H28N2O6/c1-4-32-21-10-9-17(14-27-23(29)18-7-5-6-8-19(18)24(27)30)13-20(21)25(31)33-15-22(28)26-12-11-16(2)3/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,26,28)
InChIKeyXNFJEPYLWNXPJS-UHFFFAOYSA-N
XLogP3.20
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667813
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(3-methylbutyl)benzamide
CID 26253288
[2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691629
(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 16569725
[2-(2-methoxyphenyl)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 35874107
[2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691627
(1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 42974938
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224613
methyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]oxymethyl]furan-3-carboxylate
CID 31120826
(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 27026924
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7758203
2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 24518441

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (CID 2691586) is [2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)NCCC(C)C.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The InChIKey is XNFJEPYLWNXPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-32-21-10-9-17(14-27-23(29)18-7-5-6-8-19(18)24(27)30)13-20(21)25(31)33-15-22(28)26-12-11-16(2)3/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,26,28).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate has a molecular weight of 452.51 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is sourced from PubChem (CID 2691586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).