2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide

C23H23IN2O3 — CID 24792352

IUPAC2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide
SMILESCOc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1.[I-]
InChIInChI=1S/C23H22N2O3.HI/c1-25-15-7-6-10-20(25)13-11-18-12-14-21(22(16-18)27-2)28-17-23(26)24-19-8-4-3-5-9-19;/h3-16H,17H2,1-2H3;1H/b13-11+;
InChIKeyFHDYPRIENBPZHY-BNSHTTSQSA-N
MW502.35 g/mol
LogP0.71
Rot. Bonds7

About 2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide

2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide (PubChem CID 24792352) has the molecular formula C23H23IN2O3 and a molecular weight of 502.35 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide
PubChem CID24792352
Molecular FormulaC23H23IN2O3
Molecular Weight502.35 g/mol
Exact Mass502.08
IUPAC Name2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide
SMILESCOc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1.[I-]
InChIInChI=1S/C23H22N2O3.HI/c1-25-15-7-6-10-20(25)13-11-18-12-14-21(22(16-18)27-2)28-17-23(26)24-19-8-4-3-5-9-19;/h3-16H,17H2,1-2H3;1H/b13-11+;
InChIKeyFHDYPRIENBPZHY-BNSHTTSQSA-N
XLogP0.71
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide?
The IUPAC name of 2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide (CID 24792352) is 2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide?
The canonical SMILES for 2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide is COc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1.[I-].
What is the InChIKey of 2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide?
The InChIKey is FHDYPRIENBPZHY-BNSHTTSQSA-N. The full InChI is InChI=1S/C23H22N2O3.HI/c1-25-15-7-6-10-20(25)13-11-18-12-14-21(22(16-18)27-2)28-17-23(26)24-19-8-4-3-5-9-19;/h3-16H,17H2,1-2H3;1H/b13-11+;.
What are the key properties of 2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide?
2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide has a molecular weight of 502.35 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenoxy]-N-phenylacetamide iodide is sourced from PubChem (CID 24792352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).