N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride

C15H17ClN2O — CID 24747032

IUPACN-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCc1cc[n+](CC(=O)Nc2cccc(C)c2)cc1.[Cl-]
InChIInChI=1S/C15H16N2O.ClH/c1-12-6-8-17(9-7-12)11-15(18)16-14-5-3-4-13(2)10-14;/h3-10H,11H2,1-2H3;1H
InChIKeyYPRLKBOOXJLXPX-UHFFFAOYSA-N
MW276.77 g/mol
LogP-0.77
Rot. Bonds3

About N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride

N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride (PubChem CID 24747032) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride
PubChem CID24747032
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC NameN-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCc1cc[n+](CC(=O)Nc2cccc(C)c2)cc1.[Cl-]
InChIInChI=1S/C15H16N2O.ClH/c1-12-6-8-17(9-7-12)11-15(18)16-14-5-3-4-13(2)10-14;/h3-10H,11H2,1-2H3;1H
InChIKeyYPRLKBOOXJLXPX-UHFFFAOYSA-N
XLogP-0.77
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride?
The IUPAC name of N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride (CID 24747032) is N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride.
What is the SMILES notation for N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride?
The canonical SMILES for N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride is Cc1cc[n+](CC(=O)Nc2cccc(C)c2)cc1.[Cl-].
What is the InChIKey of N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride?
The InChIKey is YPRLKBOOXJLXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.ClH/c1-12-6-8-17(9-7-12)11-15(18)16-14-5-3-4-13(2)10-14;/h3-10H,11H2,1-2H3;1H.
What are the key properties of N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride?
N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride has a molecular weight of 276.77 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride is sourced from PubChem (CID 24747032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).