[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

C21H27FN3O2+ — CID 9252927

IUPAC[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCCN(Cc1ccccc1)C(=O)[C@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c1-4-25(14-17-8-6-5-7-9-17)21(27)16(2)24(3)15-20(26)23-19-12-10-18(22)11-13-19/h5-13,16H,4,14-15H2,1-3H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeySOGSGPRGYFKBLL-INIZCTEOSA-O
MW372.46 g/mol
LogP1.72
Rot. Bonds8

About [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9252927) has the molecular formula C21H27FN3O2+ and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9252927
Molecular FormulaC21H27FN3O2+
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCCN(Cc1ccccc1)C(=O)[C@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c1-4-25(14-17-8-6-5-7-9-17)21(27)16(2)24(3)15-20(26)23-19-12-10-18(22)11-13-19/h5-13,16H,4,14-15H2,1-3H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeySOGSGPRGYFKBLL-INIZCTEOSA-O
XLogP1.72
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl]-[(2R)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-ethylazanium
CID 8779685
[(2R)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 9036580
3-[acetyl(benzyl)amino]-N-(4-fluorophenyl)propanamide
CID 113118291
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252911
N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide
CID 55501499
N-ethyl-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 91015016
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253058
benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8900908
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9252974
N-benzyl-N-ethyl-4-(propanoylamino)benzamide
CID 17257316
N'-benzyl-N-(4-fluorophenyl)-N'-(3-hydroxy-2-methylpropyl)oxamide
CID 50967433
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
CID 9040997

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9252927) is [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is CCN(Cc1ccccc1)C(=O)[C@H](C)[NH+](C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is SOGSGPRGYFKBLL-INIZCTEOSA-O. The full InChI is InChI=1S/C21H26FN3O2/c1-4-25(14-17-8-6-5-7-9-17)21(27)16(2)24(3)15-20(26)23-19-12-10-18(22)11-13-19/h5-13,16H,4,14-15H2,1-3H3,(H,23,26)/p+1/t16-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 372.46 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9252927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).