4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide

C22H27ClN2O3 — CID 22153064

IUPAC4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide
SMILESC=CCc1c(Cl)c(C(=O)Nc2c(CC)cc(OC)cc2CC)c(C)[n+]([O-])c1C
InChIInChI=1S/C22H27ClN2O3/c1-7-10-18-13(4)25(27)14(5)19(20(18)23)22(26)24-21-15(8-2)11-17(28-6)12-16(21)9-3/h7,11-12H,1,8-10H2,2-6H3,(H,24,26)
InChIKeyBJFKONBXUQEZLG-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.70
Rot. Bonds7

About 4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide

4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide (PubChem CID 22153064) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide
PubChem CID22153064
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide
SMILESC=CCc1c(Cl)c(C(=O)Nc2c(CC)cc(OC)cc2CC)c(C)[n+]([O-])c1C
InChIInChI=1S/C22H27ClN2O3/c1-7-10-18-13(4)25(27)14(5)19(20(18)23)22(26)24-21-15(8-2)11-17(28-6)12-16(21)9-3/h7,11-12H,1,8-10H2,2-6H3,(H,24,26)
InChIKeyBJFKONBXUQEZLG-UHFFFAOYSA-N
XLogP4.70
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
CID 22153008
5-but-2-enyl-N-(2,6-diethylphenyl)-4-fluoro-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
CID 54135247
N-(2,6-diethyl-4-fluorophenyl)-4-iodo-2,6-dimethyl-1-oxido-5-prop-2-ynylpyridin-1-ium-3-carboxamide
CID 22152869
N-(2,6-diethyl-4-methoxyphenyl)-5,6-dimethyl-4-oxo-2-propylpyran-3-carboxamide
CID 14300032
5-bromo-N-(2,6-diethyl-4-methoxyphenyl)-2-(methoxymethyl)-1,6-dimethyl-4-oxopyridine-3-carboxamide
CID 23040863
N-(2,6-dichlorophenyl)-4-methoxy-3-prop-2-enylbenzamide
CID 21367438
1,5-dimethoxy-3-methyl-2-prop-2-enylbenzene
CID 55275341
N-(3-chloro-2,6-diethylphenyl)-3,4,5-trimethoxybenzamide
CID 26198599
N-[2-ethyl-6-methyl-4-(1,2,4-triazol-4-yl)phenyl]-4-methoxybenzamide
CID 50880797
ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate
CID 86089524
4-chloro-N-(2,4,6-trimethoxyphenyl)benzamide
CID 110778514
1-but-3-enyl-2-ethyl-4-methoxybenzene
CID 83941580

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide?
The IUPAC name of 4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide (CID 22153064) is 4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide is C=CCc1c(Cl)c(C(=O)Nc2c(CC)cc(OC)cc2CC)c(C)[n+]([O-])c1C.
What is the InChIKey of 4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide?
The InChIKey is BJFKONBXUQEZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-7-10-18-13(4)25(27)14(5)19(20(18)23)22(26)24-21-15(8-2)11-17(28-6)12-16(21)9-3/h7,11-12H,1,8-10H2,2-6H3,(H,24,26).
What are the key properties of 4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide?
4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide has a molecular weight of 402.92 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,6-diethyl-4-methoxyphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 22153064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).