N-(1-phenacylpyridin-1-ium-3-yl)benzamide

C20H17N2O2+ — CID 3104420

IUPACN-(1-phenacylpyridin-1-ium-3-yl)benzamide
SMILESO=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C20H16N2O2/c23-19(16-8-3-1-4-9-16)15-22-13-7-12-18(14-22)21-20(24)17-10-5-2-6-11-17/h1-14H,15H2/p+1
InChIKeyJWVVQOVWAOELGF-UHFFFAOYSA-O
MW317.37 g/mol
LogP3.11
Rot. Bonds5

About N-(1-phenacylpyridin-1-ium-3-yl)benzamide

N-(1-phenacylpyridin-1-ium-3-yl)benzamide (PubChem CID 3104420) has the molecular formula C20H17N2O2+ and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(1-phenacylpyridin-1-ium-3-yl)benzamide.

Molecular Properties

Compound NameN-(1-phenacylpyridin-1-ium-3-yl)benzamide
PubChem CID3104420
Molecular FormulaC20H17N2O2+
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC NameN-(1-phenacylpyridin-1-ium-3-yl)benzamide
SMILESO=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C20H16N2O2/c23-19(16-8-3-1-4-9-16)15-22-13-7-12-18(14-22)21-20(24)17-10-5-2-6-11-17/h1-14H,15H2/p+1
InChIKeyJWVVQOVWAOELGF-UHFFFAOYSA-O
XLogP3.11
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.11
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

N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide
CID 126467738
1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea
CID 87959157
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
N-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]benzamide
CID 3888484
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
CID 11473169
molecular hydrogen;N-phenylbenzamide
CID 145238042
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652
1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide
CID 10136774
N-[4-(2-pyridin-1-ium-1-ylacetyl)phenyl]acetamide iodide
CID 17384153

Frequently Asked Questions

What is the IUPAC name of N-(1-phenacylpyridin-1-ium-3-yl)benzamide?
The IUPAC name of N-(1-phenacylpyridin-1-ium-3-yl)benzamide (CID 3104420) is N-(1-phenacylpyridin-1-ium-3-yl)benzamide.
What is the SMILES notation for N-(1-phenacylpyridin-1-ium-3-yl)benzamide?
The canonical SMILES for N-(1-phenacylpyridin-1-ium-3-yl)benzamide is O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-(1-phenacylpyridin-1-ium-3-yl)benzamide?
The InChIKey is JWVVQOVWAOELGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16N2O2/c23-19(16-8-3-1-4-9-16)15-22-13-7-12-18(14-22)21-20(24)17-10-5-2-6-11-17/h1-14H,15H2/p+1.
What are the key properties of N-(1-phenacylpyridin-1-ium-3-yl)benzamide?
N-(1-phenacylpyridin-1-ium-3-yl)benzamide has a molecular weight of 317.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenacylpyridin-1-ium-3-yl)benzamide is sourced from PubChem (CID 3104420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).