2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate

C25H30N2O6 — CID 17087333

IUPAC2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
SMILESCCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C25H30N2O6/c1-4-18-7-5-6-8-21(18)27-23(29)16-32-24(30)14-13-22(28)26-20-11-9-19(10-12-20)25(31)33-15-17(2)3/h5-12,17H,4,13-16H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyZDKBCFWUUIWVJE-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.96
Rot. Bonds11

About 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate

2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate (PubChem CID 17087333) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
PubChem CID17087333
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
SMILESCCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C25H30N2O6/c1-4-18-7-5-6-8-21(18)27-23(29)16-32-24(30)14-13-22(28)26-20-11-9-19(10-12-20)25(31)33-15-17(2)3/h5-12,17H,4,13-16H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyZDKBCFWUUIWVJE-UHFFFAOYSA-N
XLogP3.96
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate with MolForge

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Related Compounds

2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
CID 3112611
2-methylpropyl 4-[[5-oxo-5-[2-oxo-2-(4-phenoxyanilino)ethoxy]pentanoyl]amino]benzoate
CID 17259886
[2-(3-methylanilino)-2-oxoethyl] 4-(2-ethylanilino)-4-oxobutanoate
CID 9067637
[2-(4-fluoroanilino)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
CID 17259335
[2-(2-ethylanilino)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
CID 9067652
[2-(4-methoxyanilino)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
CID 9067653
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(2-ethylanilino)-4-oxobutanoate
CID 9067633
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
propyl 4-[[4-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259572
2-methylpropyl 3-[[4-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259765
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 9067753
2-methylpropyl 4-[[2-(3-ethylphenoxy)acetyl]amino]benzoate
CID 19177259

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate (CID 17087333) is 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate is CCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate?
The InChIKey is ZDKBCFWUUIWVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-4-18-7-5-6-8-21(18)27-23(29)16-32-24(30)14-13-22(28)26-20-11-9-19(10-12-20)25(31)33-15-17(2)3/h5-12,17H,4,13-16H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate?
2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate has a molecular weight of 454.52 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[4-[2-(2-ethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 17087333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).