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

C20H21FN2O4 — CID 108948485

IUPACethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O4/c1-2-27-20(26)15-5-9-17(10-6-15)23-19(25)13-18(24)22-12-11-14-3-7-16(21)8-4-14/h3-10H,2,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyRNZJZKULIWMVKW-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.69
Rot. Bonds8

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

ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108948485) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
PubChem CID108948485
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Nameethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O4/c1-2-27-20(26)15-5-9-17(10-6-15)23-19(25)13-18(24)22-12-11-14-3-7-16(21)8-4-14/h3-10H,2,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyRNZJZKULIWMVKW-UHFFFAOYSA-N
XLogP2.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.69
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-[2-(4-methoxyphenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948861
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
N-[2-(4-fluorophenyl)ethyl]-N'-(4-methoxyphenyl)propanediamide
CID 108948446
ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108952593
ethyl 4-[[2-(4-fluorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 108902202
N'-(3,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948414
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7759306
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
ethyl 4-[2-(4-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3740892
N'-(4-bromo-3-methylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948480
N-(4-ethylphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954018

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate (CID 108948485) is ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is RNZJZKULIWMVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-2-27-20(26)15-5-9-17(10-6-15)23-19(25)13-18(24)22-12-11-14-3-7-16(21)8-4-14/h3-10H,2,11-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 372.40 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108948485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).