ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate

C21H24N2O4 — CID 108954236

IUPACethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)Nc2c(C)cccc2CC)cc1
InChIInChI=1S/C21H24N2O4/c1-4-15-8-6-7-14(3)20(15)23-19(25)13-18(24)22-17-11-9-16(10-12-17)21(26)27-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyWXEWAQNBGTZARY-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.70
Rot. Bonds7

About ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate

ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108954236) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108954236
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)Nc2c(C)cccc2CC)cc1
InChIInChI=1S/C21H24N2O4/c1-4-15-8-6-7-14(3)20(15)23-19(25)13-18(24)22-17-11-9-16(10-12-17)21(26)27-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyWXEWAQNBGTZARY-UHFFFAOYSA-N
XLogP3.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2700968
ethyl 4-[[2-(2,6-diethylanilino)-2-oxoacetyl]amino]benzoate
CID 108500021
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665500
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
N'-(2-ethyl-6-methylphenyl)-N-(3-fluorophenyl)propanediamide
CID 108954227
ethyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 113098824
N-(4-acetylphenyl)-2-(2-ethyl-6-methylanilino)acetamide
CID 109007782
ethyl 4-[[3-(3-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955120
N'-(2-ethyl-6-methylphenyl)-N-(2-methylpropyl)propanediamide
CID 108941644
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate (CID 108954236) is ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2c(C)cccc2CC)cc1.
What is the InChIKey of ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is WXEWAQNBGTZARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-15-8-6-7-14(3)20(15)23-19(25)13-18(24)22-17-11-9-16(10-12-17)21(26)27-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108954236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).