ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate

C22H25FN2O4 — CID 56526071

IUPACethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(CCC(=O)Nc1ccc(C(C)=O)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c1-3-29-22(28)15-25(14-17-4-8-19(23)9-5-17)13-12-21(27)24-20-10-6-18(7-11-20)16(2)26/h4-11H,3,12-15H2,1-2H3,(H,24,27)
InChIKeyLLLADNMNVMGXFE-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.42
Rot. Bonds10

About ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate

ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate (PubChem CID 56526071) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate
PubChem CID56526071
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Nameethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(CCC(=O)Nc1ccc(C(C)=O)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c1-3-29-22(28)15-25(14-17-4-8-19(23)9-5-17)13-12-21(27)24-20-10-6-18(7-11-20)16(2)26/h4-11H,3,12-15H2,1-2H3,(H,24,27)
InChIKeyLLLADNMNVMGXFE-UHFFFAOYSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate
CID 49435772
N-(4-acetylphenyl)-3-(N-ethyl-4-fluoroanilino)propanamide
CID 56525325
ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
CID 47981222
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 9067520
3-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-(4-acetylphenyl)propanamide
CID 24588858
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-(4-ethylphenyl)propanamide
CID 113119327
3-(4-acetylanilino)-N-(4-fluorophenyl)propanamide
CID 109037659
ethyl 2-[(4-fluorophenyl)methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]acetate
CID 49435954
ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118870
ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate
CID 141074425
N-(4-acetylphenyl)-3-[2-hydroxyethyl(propyl)amino]propanamide
CID 110935819
ethyl 4-[3-[4-chloro-N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoylamino]benzoate
CID 127026568

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate (CID 56526071) is ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate is CCOC(=O)CN(CCC(=O)Nc1ccc(C(C)=O)cc1)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate?
The InChIKey is LLLADNMNVMGXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-3-29-22(28)15-25(14-17-4-8-19(23)9-5-17)13-12-21(27)24-20-10-6-18(7-11-20)16(2)26/h4-11H,3,12-15H2,1-2H3,(H,24,27).
What are the key properties of ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate?
ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate has a molecular weight of 400.45 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate is sourced from PubChem (CID 56526071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).