[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

C21H23FN2O6 — CID 26961717

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H23FN2O6/c1-3-29-17-9-4-14(12-18(17)28-2)21(27)30-13-20(26)24(11-10-19(23)25)16-7-5-15(22)6-8-16/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,25)
InChIKeyBRJCOHCFJCUWTJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.30
Rot. Bonds10

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 26961717) has the molecular formula C21H23FN2O6 and a molecular weight of 418.42 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
PubChem CID26961717
Molecular FormulaC21H23FN2O6
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H23FN2O6/c1-3-29-17-9-4-14(12-18(17)28-2)21(27)30-13-20(26)24(11-10-19(23)25)16-7-5-15(22)6-8-16/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,25)
InChIKeyBRJCOHCFJCUWTJ-UHFFFAOYSA-N
XLogP2.30
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 27309884
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 24526221
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 27310320
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 27311795
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
3-(4-fluoro-N-[2-(4-methoxyphenoxy)acetyl]anilino)propanamide
CID 17419390
3-(N-[2-(4-acetyl-2-methoxyphenoxy)acetyl]anilino)propanamide
CID 46644938
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-(N-methylanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501259
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 24526169
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 46681292

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (CID 26961717) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is BRJCOHCFJCUWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6/c1-3-29-17-9-4-14(12-18(17)28-2)21(27)30-13-20(26)24(11-10-19(23)25)16-7-5-15(22)6-8-16/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,25).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 418.42 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 26961717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).