[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C22H26FN3O4 — CID 8914898

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3O4/c1-15(2)26-22(29)25-13-17-3-7-18(8-4-17)21(28)30-14-20(27)24-12-11-16-5-9-19(23)10-6-16/h3-10,15H,11-14H2,1-2H3,(H,24,27)(H2,25,26,29)
InChIKeyQMZKSOLGRVDUMM-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.55
Rot. Bonds9

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8914898) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8914898
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3O4/c1-15(2)26-22(29)25-13-17-3-7-18(8-4-17)21(28)30-14-20(27)24-12-11-16-5-9-19(23)10-6-16/h3-10,15H,11-14H2,1-2H3,(H,24,27)(H2,25,26,29)
InChIKeyQMZKSOLGRVDUMM-UHFFFAOYSA-N
XLogP2.55
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210031
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735138
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
ethyl 4-[[2-(4-fluorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 108902202
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914933
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783610
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2554943

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8914898) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is QMZKSOLGRVDUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-15(2)26-22(29)25-13-17-3-7-18(8-4-17)21(28)30-14-20(27)24-12-11-16-5-9-19(23)10-6-16/h3-10,15H,11-14H2,1-2H3,(H,24,27)(H2,25,26,29).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 415.47 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8914898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).