[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate

C21H24FNO3 — CID 7500839

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO3/c1-21(2,3)17-8-6-16(7-9-17)20(25)26-14-19(24)23-13-12-15-4-10-18(22)11-5-15/h4-11H,12-14H2,1-3H3,(H,23,24)
InChIKeyXFKDQCRRAOTJAV-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.64
Rot. Bonds6

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 7500839) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID7500839
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO3/c1-21(2,3)17-8-6-16(7-9-17)20(25)26-14-19(24)23-13-12-15-4-10-18(22)11-5-15/h4-11H,12-14H2,1-3H3,(H,23,24)
InChIKeyXFKDQCRRAOTJAV-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783610
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791703
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914898
[2-(2-methoxyethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631759
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2554943
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2364423
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2357999
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42967803
butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate
CID 7984412
4-amino-N-[2-(4-fluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 115157410
ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948485
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 7863944

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate (CID 7500839) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is XFKDQCRRAOTJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-21(2,3)17-8-6-16(7-9-17)20(25)26-14-19(24)23-13-12-15-4-10-18(22)11-5-15/h4-11H,12-14H2,1-3H3,(H,23,24).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 357.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 7500839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).