ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate

C16H21FN2O4 — CID 170597215

IUPACethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate
SMILESCCOC(=O)CCCN(C(C)=O)c1cc(F)ccc1NC(C)=O
InChIInChI=1S/C16H21FN2O4/c1-4-23-16(22)6-5-9-19(12(3)21)15-10-13(17)7-8-14(15)18-11(2)20/h7-8,10H,4-6,9H2,1-3H3,(H,18,20)
InChIKeyOVVJZSSUAGIHOD-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.48
Rot. Bonds7

About ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate

ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate (PubChem CID 170597215) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate
PubChem CID170597215
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Nameethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate
SMILESCCOC(=O)CCCN(C(C)=O)c1cc(F)ccc1NC(C)=O
InChIInChI=1S/C16H21FN2O4/c1-4-23-16(22)6-5-9-19(12(3)21)15-10-13(17)7-8-14(15)18-11(2)20/h7-8,10H,4-6,9H2,1-3H3,(H,18,20)
InChIKeyOVVJZSSUAGIHOD-UHFFFAOYSA-N
XLogP2.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate
CID 139237456
4-[4-acetamido-N-(4-ethoxy-4-oxobutyl)-3-(2-methylpropoxy)anilino]butanoic acid
CID 22742084
ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate
CID 113133381
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid
CID 11228016
3-(N-acetyl-2-methylanilino)-N-(2,4-difluorophenyl)propanamide
CID 113123700
ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate
CID 79952676
3-(N-acetyl-2,4-difluoroanilino)propanoic acid
CID 28764816
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
ethyl 7-[ethyl-(4-fluorobenzoyl)amino]heptanoate
CID 163254624
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate?
The IUPAC name of ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate (CID 170597215) is ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate.
What is the SMILES notation for ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate?
The canonical SMILES for ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate is CCOC(=O)CCCN(C(C)=O)c1cc(F)ccc1NC(C)=O.
What is the InChIKey of ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate?
The InChIKey is OVVJZSSUAGIHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-4-23-16(22)6-5-9-19(12(3)21)15-10-13(17)7-8-14(15)18-11(2)20/h7-8,10H,4-6,9H2,1-3H3,(H,18,20).
What are the key properties of ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate?
ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate has a molecular weight of 324.35 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate is sourced from PubChem (CID 170597215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).