5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide

C22H27FN2O2 — CID 54135247

IUPAC5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC=CCc1c(F)c(C(=O)Nc2c(CC)cccc2CC)c(C)[n+]([O-])c1C
InChIInChI=1S/C22H27FN2O2/c1-6-9-13-18-14(4)25(27)15(5)19(20(18)23)22(26)24-21-16(7-2)11-10-12-17(21)8-3/h6,9-12H,7-8,13H2,1-5H3,(H,24,26)
InChIKeyNXFOODQZYGUJHG-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.57
Rot. Bonds6

About 5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide

5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 54135247) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID54135247
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC=CCc1c(F)c(C(=O)Nc2c(CC)cccc2CC)c(C)[n+]([O-])c1C
InChIInChI=1S/C22H27FN2O2/c1-6-9-13-18-14(4)25(27)15(5)19(20(18)23)22(26)24-21-16(7-2)11-10-12-17(21)8-3/h6,9-12H,7-8,13H2,1-5H3,(H,24,26)
InChIKeyNXFOODQZYGUJHG-UHFFFAOYSA-N
XLogP4.57
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide
CID 22152959
4-bromo-5-[(E)-but-2-enyl]-N-(2,6-diethyl-4-fluorophenyl)-2,6-dimethylpyridine-3-carboxamide
CID 22152888
N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide
CID 22152869
4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide
CID 22153064
N-(2,6-diethylphenyl)-2,4-difluorobenzamide
CID 2495338
1-[(4-chlorophenyl)methyl]-N-(2-ethyl-6-methylphenyl)-5-fluoro-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 21289330
2-chloro-N-(2,6-diethylphenyl)-4,5-difluorobenzamide
CID 1252541
2-amino-N-(2,6-diethylphenyl)-3-fluoropyridine-4-carboxamide
CID 105384043
N-(2,6-diethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 3417174
N-(2,6-diethylphenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 17173863
3-amino-N-(2,6-diethylphenyl)-3-sulfanylidenepropanamide
CID 28942377
4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
CID 22153008

Frequently Asked Questions

What is the IUPAC name of 5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of 5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide (CID 54135247) is 5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for 5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for 5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide is CC=CCc1c(F)c(C(=O)Nc2c(CC)cccc2CC)c(C)[n+]([O-])c1C.
What is the InChIKey of 5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is NXFOODQZYGUJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-6-9-13-18-14(4)25(27)15(5)19(20(18)23)22(26)24-21-16(7-2)11-10-12-17(21)8-3/h6,9-12H,7-8,13H2,1-5H3,(H,24,26).
What are the key properties of 5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 54135247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).