ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate

C21H24N2O5 — CID 108948861

IUPACethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)NCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24N2O5/c1-3-28-21(26)16-6-8-17(9-7-16)23-20(25)14-19(24)22-13-12-15-4-10-18(27-2)11-5-15/h4-11H,3,12-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyLBOFVVVGOUHJSK-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.56
Rot. Bonds9

About ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate

ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108948861) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
PubChem CID108948861
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)NCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H24N2O5/c1-3-28-21(26)16-6-8-17(9-7-16)23-20(25)14-19(24)22-13-12-15-4-10-18(27-2)11-5-15/h4-11H,3,12-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyLBOFVVVGOUHJSK-UHFFFAOYSA-N
XLogP2.56
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948485
N-[2-(4-fluorophenyl)ethyl]-N'-(4-methoxyphenyl)propanediamide
CID 108948446
N-[2-(4-methoxyphenyl)ethyl]-N'-phenylpropanediamide
CID 108948790
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108952593
ethyl 4-[2-(4-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3740892
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222883
ethyl 4-[3-(4-methoxyphenoxy)propanoylamino]benzoate
CID 974922
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methoxybenzoate
CID 9011270
methyl 4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]benzoate
CID 36774109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate (CID 108948861) is ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(=O)NCCc2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is LBOFVVVGOUHJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-28-21(26)16-6-8-17(9-7-16)23-20(25)14-19(24)22-13-12-15-4-10-18(27-2)11-5-15/h4-11H,3,12-14H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 384.43 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108948861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).