[2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium

C20H26FN2O2+ — CID 9349145

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCC[NH+](CC(=O)Nc1cc(C)ccc1C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C20H25FN2O2/c1-5-23(12-16-8-9-19(25-4)17(21)11-16)13-20(24)22-18-10-14(2)6-7-15(18)3/h6-11H,5,12-13H2,1-4H3,(H,22,24)/p+1
InChIKeyVHUUYXQHIDLSBG-UHFFFAOYSA-O
MW345.44 g/mol
LogP2.49
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium

[2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium (PubChem CID 9349145) has the molecular formula C20H26FN2O2+ and a molecular weight of 345.44 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
PubChem CID9349145
Molecular FormulaC20H26FN2O2+
Molecular Weight345.44 g/mol
Exact Mass345.20
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
SMILESCC[NH+](CC(=O)Nc1cc(C)ccc1C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C20H25FN2O2/c1-5-23(12-16-8-9-19(25-4)17(21)11-16)13-20(24)22-18-10-14(2)6-7-15(18)3/h6-11H,5,12-13H2,1-4H3,(H,22,24)/p+1
InChIKeyVHUUYXQHIDLSBG-UHFFFAOYSA-O
XLogP2.49
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9349101
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9349147
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9349183
[2-(2,3-dichloroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349163
[2-(2,4-dimethylanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9264991
benzyl-[2-(2,5-dimethylanilino)-2-oxoethyl]-ethylazanium
CID 8541334
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 8710865
ethyl-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349411
ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349287
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9349205
[2-(2,5-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656813
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349399

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium (CID 9349145) is [2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium is CC[NH+](CC(=O)Nc1cc(C)ccc1C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
The InChIKey is VHUUYXQHIDLSBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25FN2O2/c1-5-23(12-16-8-9-19(25-4)17(21)11-16)13-20(24)22-18-10-14(2)6-7-15(18)3/h6-11H,5,12-13H2,1-4H3,(H,22,24)/p+1.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium?
[2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium has a molecular weight of 345.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl]-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 9349145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).