2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide

C14H15BrN2O — CID 21176144

IUPAC2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
SMILESCc1ccc[n+](CC(=O)Nc2ccccc2)c1.[Br-]
InChIInChI=1S/C14H14N2O.BrH/c1-12-6-5-9-16(10-12)11-14(17)15-13-7-3-2-4-8-13;/h2-10H,11H2,1H3;1H
InChIKeyGDLFFZPUQHUJMX-UHFFFAOYSA-N
MW307.19 g/mol
LogP-1.07
Rot. Bonds3

About 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide

2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide (PubChem CID 21176144) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide.

Molecular Properties

Compound Name2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
PubChem CID21176144
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
SMILESCc1ccc[n+](CC(=O)Nc2ccccc2)c1.[Br-]
InChIInChI=1S/C14H14N2O.BrH/c1-12-6-5-9-16(10-12)11-14(17)15-13-7-3-2-4-8-13;/h2-10H,11H2,1H3;1H
InChIKeyGDLFFZPUQHUJMX-UHFFFAOYSA-N
XLogP-1.07
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
CID 11473169
N-(4-methylphenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876537
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
2-(3-methylpyridin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4110787
N-phenyl-2-(4-phenylpyridin-1-ium-1-yl)acetamide
CID 22890003
2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide
CID 156583193
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
2-(3-acetylpyridin-1-ium-1-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 8830190
1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854307
2-(4-benzoylpyridin-1-ium-1-yl)-N-phenylacetamide
CID 7529013
N-[4-[(2S)-butan-2-yl]phenyl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876596
N-[4-[(2R)-butan-2-yl]phenyl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876594

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide?
The IUPAC name of 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide (CID 21176144) is 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide.
What is the SMILES notation for 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide?
The canonical SMILES for 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide is Cc1ccc[n+](CC(=O)Nc2ccccc2)c1.[Br-].
What is the InChIKey of 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide?
The InChIKey is GDLFFZPUQHUJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.BrH/c1-12-6-5-9-16(10-12)11-14(17)15-13-7-3-2-4-8-13;/h2-10H,11H2,1H3;1H.
What are the key properties of 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide?
2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide has a molecular weight of 307.19 g/mol, XLogP of -1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide is sourced from PubChem (CID 21176144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).