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

C27H24N2O6 — CID 2691629

IUPAC[2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)Nc1ccccc1C
InChIInChI=1S/C27H24N2O6/c1-3-34-23-13-12-18(15-29-25(31)19-9-5-6-10-20(19)26(29)32)14-21(23)27(33)35-16-24(30)28-22-11-7-4-8-17(22)2/h4-14H,3,15-16H2,1-2H3,(H,28,30)
InChIKeyCMAZAXNTTNYXGM-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.99
Rot. Bonds8

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

[2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (PubChem CID 2691629) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
PubChem CID2691629
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)Nc1ccccc1C
InChIInChI=1S/C27H24N2O6/c1-3-34-23-13-12-18(15-29-25(31)19-9-5-6-10-20(19)26(29)32)14-21(23)27(33)35-16-24(30)28-22-11-7-4-8-17(22)2/h4-14H,3,15-16H2,1-2H3,(H,28,30)
InChIKeyCMAZAXNTTNYXGM-UHFFFAOYSA-N
XLogP3.99
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.99
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-ethoxybenzoate
CID 2691586
[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-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 16569725
methyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]oxymethyl]furan-3-carboxylate
CID 31120826
(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
[2-(3-fluoroanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667788
[2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823053
2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 18098564
(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 27026924
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-methyl-N-(4-methylphenyl)benzamide
CID 60621841

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (CID 2691629) is [2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)Nc1ccccc1C.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The InChIKey is CMAZAXNTTNYXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-3-34-23-13-12-18(15-29-25(31)19-9-5-6-10-20(19)26(29)32)14-21(23)27(33)35-16-24(30)28-22-11-7-4-8-17(22)2/h4-14H,3,15-16H2,1-2H3,(H,28,30).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
[2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate has a molecular weight of 472.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is sourced from PubChem (CID 2691629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).