1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide

C15H17N2O3+ — CID 7529007

IUPAC1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
SMILESCOc1ccc(OCC[n+]2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C15H16N2O3/c1-19-13-4-6-14(7-5-13)20-10-9-17-8-2-3-12(11-17)15(16)18/h2-8,11H,9-10H2,1H3,(H-,16,18)/p+1
InChIKeyLFKGUXQRUWOTGW-UHFFFAOYSA-O
MW273.31 g/mol
LogP1.16
Rot. Bonds6

About 1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide

1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide (PubChem CID 7529007) has the molecular formula C15H17N2O3+ and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
PubChem CID7529007
Molecular FormulaC15H17N2O3+
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
SMILESCOc1ccc(OCC[n+]2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C15H16N2O3/c1-19-13-4-6-14(7-5-13)20-10-9-17-8-2-3-12(11-17)15(16)18/h2-8,11H,9-10H2,1H3,(H-,16,18)/p+1
InChIKeyLFKGUXQRUWOTGW-UHFFFAOYSA-O
XLogP1.16
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide
CID 23126884
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide
CID 53382129
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
4-benzyl-1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium
CID 8859751
1-(2-quinolin-8-yloxyethoxymethyl)pyridin-1-ium-3-carboxamide
CID 52918003

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide (CID 7529007) is 1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide is COc1ccc(OCC[n+]2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is LFKGUXQRUWOTGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N2O3/c1-19-13-4-6-14(7-5-13)20-10-9-17-8-2-3-12(11-17)15(16)18/h2-8,11H,9-10H2,1H3,(H-,16,18)/p+1.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide?
1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 273.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 7529007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).