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

C28H26N2O6 — CID 2691627

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C28H26N2O6/c1-3-35-24-14-13-20(17-30-26(32)21-11-7-8-12-22(21)27(30)33)15-23(24)28(34)36-18-25(31)29(2)16-19-9-5-4-6-10-19/h4-15H,3,16-18H2,1-2H3
InChIKeyOWZONZQGZXJWJQ-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.70
Rot. Bonds9

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

[2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (PubChem CID 2691627) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
PubChem CID2691627
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C28H26N2O6/c1-3-35-24-14-13-20(17-30-26(32)21-11-7-8-12-22(21)27(30)33)15-23(24)28(34)36-18-25(31)29(2)16-19-9-5-4-6-10-19/h4-15H,3,16-18H2,1-2H3
InChIKeyOWZONZQGZXJWJQ-UHFFFAOYSA-N
XLogP3.70
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 35874107
[2-(2-methylanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691629
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691586
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 29217634
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2498030
(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 16569725
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-methyl-N-(4-methylphenyl)benzamide
CID 60621841
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 31150788
methyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]oxymethyl]furan-3-carboxylate
CID 31120826
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315086
2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 18098564
(1-anilino-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 42974938

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate (CID 2691627) is [2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
The InChIKey is OWZONZQGZXJWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-3-35-24-14-13-20(17-30-26(32)21-11-7-8-12-22(21)27(30)33)15-23(24)28(34)36-18-25(31)29(2)16-19-9-5-4-6-10-19/h4-15H,3,16-18H2,1-2H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate has a molecular weight of 486.52 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate is sourced from PubChem (CID 2691627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).