[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

C15H23FN3O2+ — CID 9253555

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCC[C@H](C)NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H22FN3O2/c1-4-11(2)17-14(20)9-19(3)10-15(21)18-13-7-5-12(16)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)(H,18,21)/p+1/t11-/m0/s1
InChIKeyATUHJDGOKXFHBJ-NSHDSACASA-O
MW296.37 g/mol
LogP0.19
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9253555) has the molecular formula C15H23FN3O2+ and a molecular weight of 296.37 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9253555
Molecular FormulaC15H23FN3O2+
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCC[C@H](C)NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H22FN3O2/c1-4-11(2)17-14(20)9-19(3)10-15(21)18-13-7-5-12(16)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)(H,18,21)/p+1/t11-/m0/s1
InChIKeyATUHJDGOKXFHBJ-NSHDSACASA-O
XLogP0.19
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197933
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
CID 9348221
2-[[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)acetamide
CID 28565900
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253002
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9252800
2-[[amino-(butan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110919317
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9040901
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 7999133
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9348184
N-butan-2-yl-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108958261
[2-(4-ethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049187

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9253555) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is CC[C@H](C)NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is ATUHJDGOKXFHBJ-NSHDSACASA-O. The full InChI is InChI=1S/C15H22FN3O2/c1-4-11(2)17-14(20)9-19(3)10-15(21)18-13-7-5-12(16)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)(H,18,21)/p+1/t11-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 296.37 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9253555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).