N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide

C21H19N2O2+ — CID 177427764

IUPACN-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide
SMILESCOc1ccc(/C=C/c2cccc[n+]2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O2/c1-25-20-14-11-17(12-15-20)10-13-19-9-5-6-16-23(19)22-21(24)18-7-3-2-4-8-18/h2-16H,1H3/p+1/b13-10+
InChIKeyXGTBUPDHKCBYBW-JLHYYAGUSA-O
MW331.40 g/mol
LogP3.54
Rot. Bonds5

About N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide

N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide (PubChem CID 177427764) has the molecular formula C21H19N2O2+ and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide
PubChem CID177427764
Molecular FormulaC21H19N2O2+
Molecular Weight331.40 g/mol
Exact Mass331.14
IUPAC NameN-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide
SMILESCOc1ccc(/C=C/c2cccc[n+]2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O2/c1-25-20-14-11-17(12-15-20)10-13-19-9-5-6-16-23(19)22-21(24)18-7-3-2-4-8-18/h2-16H,1H3/p+1/b13-10+
InChIKeyXGTBUPDHKCBYBW-JLHYYAGUSA-O
XLogP3.54
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate
CID 177427763
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
4-methoxy-N-[(E)-2-phenylethenyl]benzamide
CID 12560217
(2E,4E)-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 10539553
3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide
CID 45048309
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 8864248
N-[(E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-enyl]benzamide
CID 46855421
4-methoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 7348333
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide?
The IUPAC name of N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide (CID 177427764) is N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide.
What is the SMILES notation for N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide?
The canonical SMILES for N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide is COc1ccc(/C=C/c2cccc[n+]2NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide?
The InChIKey is XGTBUPDHKCBYBW-JLHYYAGUSA-O. The full InChI is InChI=1S/C21H18N2O2/c1-25-20-14-11-17(12-15-20)10-13-19-9-5-6-16-23(19)22-21(24)18-7-3-2-4-8-18/h2-16H,1H3/p+1/b13-10+.
What are the key properties of N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide?
N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide has a molecular weight of 331.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzamide is sourced from PubChem (CID 177427764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).