ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate

C20H22N2O4 — CID 108954068

IUPACethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C20H22N2O4/c1-3-14-5-9-16(10-6-14)21-18(23)13-19(24)22-17-11-7-15(8-12-17)20(25)26-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyKPVPCQZHKHNKBV-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.39
Rot. Bonds7

About ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate

ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108954068) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108954068
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C20H22N2O4/c1-3-14-5-9-16(10-6-14)21-18(23)13-19(24)22-17-11-7-15(8-12-17)20(25)26-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyKPVPCQZHKHNKBV-UHFFFAOYSA-N
XLogP3.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968302
ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954236
ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948485
ethyl 4-[(5-methoxy-3,5-dioxopentanoyl)amino]benzoate
CID 71768400
4-(4-ethoxycarbonylanilino)-2-methylidene-4-oxobutanoic acid
CID 18381040
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948861
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate (CID 108954068) is ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(CC)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is KPVPCQZHKHNKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-14-5-9-16(10-6-14)21-18(23)13-19(24)22-17-11-7-15(8-12-17)20(25)26-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108954068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).