[2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate

C17H17FN2O3 — CID 18074805

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate
SMILESCN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3/c1-20(2)16(21)11-23-17(22)14-5-3-4-6-15(14)19-13-9-7-12(18)8-10-13/h3-10,19H,11H2,1-2H3
InChIKeyBOMZLPRARGPNAY-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.81
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate

[2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate (PubChem CID 18074805) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate
PubChem CID18074805
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate
SMILESCN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3/c1-20(2)16(21)11-23-17(22)14-5-3-4-6-15(14)19-13-9-7-12(18)8-10-13/h3-10,19H,11H2,1-2H3
InChIKeyBOMZLPRARGPNAY-UHFFFAOYSA-N
XLogP2.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-(4-fluoroanilino)benzoate
CID 2611926
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate
CID 4791061
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-fluoroanilino)benzoate
CID 2611917
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 18080618
[2-(dimethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2115637
[2-(2-fluorophenyl)-2-oxoethyl] 2-anilinobenzoate
CID 2378619
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
ethyl 2-[[6-[(4-fluorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128564
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate (CID 18074805) is [2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate is CN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(F)cc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate?
The InChIKey is BOMZLPRARGPNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-20(2)16(21)11-23-17(22)14-5-3-4-6-15(14)19-13-9-7-12(18)8-10-13/h3-10,19H,11H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate?
[2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate has a molecular weight of 316.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate is sourced from PubChem (CID 18074805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).