[2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium

C25H28FN2O+ — CID 8719920

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)Nc2c(C)cccc2C)c2cccc(F)c2)cc1
InChIInChI=1S/C25H27FN2O/c1-4-19-11-13-20(14-12-19)25(21-9-6-10-22(26)15-21)27-16-23(29)28-24-17(2)7-5-8-18(24)3/h5-15,25,27H,4,16H2,1-3H3,(H,28,29)/p+1/t25-/m0/s1
InChIKeyHSGCJYHFEBETBQ-VWLOTQADSA-O
MW391.51 g/mol
LogP4.30
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium (PubChem CID 8719920) has the molecular formula C25H28FN2O+ and a molecular weight of 391.51 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
PubChem CID8719920
Molecular FormulaC25H28FN2O+
Molecular Weight391.51 g/mol
Exact Mass391.22
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)Nc2c(C)cccc2C)c2cccc(F)c2)cc1
InChIInChI=1S/C25H27FN2O/c1-4-19-11-13-20(14-12-19)25(21-9-6-10-22(26)15-21)27-16-23(29)28-24-17(2)7-5-8-18(24)3/h5-15,25,27H,4,16H2,1-3H3,(H,28,29)/p+1/t25-/m0/s1
InChIKeyHSGCJYHFEBETBQ-VWLOTQADSA-O
XLogP4.30
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8719937
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8830344
[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8720093
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8830328
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8720126
[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8830223
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9391603
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8830128
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8720072
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992160
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9392931
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8769170

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium (CID 8719920) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium is CCc1ccc([C@H]([NH2+]CC(=O)Nc2c(C)cccc2C)c2cccc(F)c2)cc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium?
The InChIKey is HSGCJYHFEBETBQ-VWLOTQADSA-O. The full InChI is InChI=1S/C25H27FN2O/c1-4-19-11-13-20(14-12-19)25(21-9-6-10-22(26)15-21)27-16-23(29)28-24-17(2)7-5-8-18(24)3/h5-15,25,27H,4,16H2,1-3H3,(H,28,29)/p+1/t25-/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium has a molecular weight of 391.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8719920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).