[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium

C21H27FN3O2+ — CID 9348221

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
SMILESCCC[C@@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H26FN3O2/c1-3-7-19(16-8-5-4-6-9-16)24-21(27)15-25(2)14-20(26)23-18-12-10-17(22)11-13-18/h4-6,8-13,19H,3,7,14-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t19-/m1/s1
InChIKeyMRSUDVNBSGXYAF-LJQANCHMSA-O
MW372.46 g/mol
LogP1.94
Rot. Bonds9

About [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium (PubChem CID 9348221) has the molecular formula C21H27FN3O2+ and a molecular weight of 372.46 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
PubChem CID9348221
Molecular FormulaC21H27FN3O2+
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
SMILESCCC[C@@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H26FN3O2/c1-3-7-19(16-8-5-4-6-9-16)24-21(27)15-25(2)14-20(26)23-18-12-10-17(22)11-13-18/h4-6,8-13,19H,3,7,14-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t19-/m1/s1
InChIKeyMRSUDVNBSGXYAF-LJQANCHMSA-O
XLogP1.94
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium with MolForge

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium
CID 8556662
N-(4-fluorophenyl)-2-[4-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]piperazin-1-yl]acetamide
CID 8719392
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]azanium
CID 9348195
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253555
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
CID 8555821
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 7999133
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
2-(4-fluoroanilino)-N-(1-phenylbutyl)propanamide
CID 134030963
2-(4-acetamidophenyl)-N-[(1R)-1-phenylbutyl]acetamide
CID 27856977
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
CID 9125720
methyl-[2-oxo-2-(4-phenylanilino)ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049397

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium (CID 9348221) is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium is CCC[C@@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium?
The InChIKey is MRSUDVNBSGXYAF-LJQANCHMSA-O. The full InChI is InChI=1S/C21H26FN3O2/c1-3-7-19(16-8-5-4-6-9-16)24-21(27)15-25(2)14-20(26)23-18-12-10-17(22)11-13-18/h4-6,8-13,19H,3,7,14-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t19-/m1/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium?
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium has a molecular weight of 372.46 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium is sourced from PubChem (CID 9348221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).