ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C21H23FN2O4 — CID 108962647

IUPACethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O4/c1-4-28-18(25)16-7-5-6-8-17(16)24-20(27)21(2,3)19(26)23-13-14-9-11-15(22)12-10-14/h5-12H,4,13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyRPOUJFUBRSPPQR-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.28
Rot. Bonds7

About ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108962647) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108962647
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Nameethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O4/c1-4-28-18(25)16-7-5-6-8-17(16)24-20(27)21(2,3)19(26)23-13-14-9-11-15(22)12-10-14/h5-12H,4,13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyRPOUJFUBRSPPQR-UHFFFAOYSA-N
XLogP3.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.28
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 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate
CID 108963634
ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
CID 108957160
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108962615
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966468
N-(2-cyanophenyl)-N'-[(4-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962648
ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298
N-[(4-chlorophenyl)methyl]-N'-(2-ethoxyphenyl)-2,2-dimethylpropanediamide
CID 108962843
ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967621
ethyl 2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108946830
N-(2-tert-butylphenyl)-2,2-dimethyl-N'-[(4-methylphenyl)methyl]propanediamide
CID 108962027
ethyl 2-[[2-(5-fluoro-1H-indol-3-yl)-2-methylpropanoyl]amino]benzoate
CID 113210009
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 2542711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108962647) is ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is RPOUJFUBRSPPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-4-28-18(25)16-7-5-6-8-17(16)24-20(27)21(2,3)19(26)23-13-14-9-11-15(22)12-10-14/h5-12H,4,13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 386.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108962647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).