N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C19H26N4O+2 — CID 2114114

IUPACN-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCc1ccc(CNC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C19H24N4O/c1-16-5-7-17(8-6-16)14-21-19(24)15-22-10-12-23(13-11-22)18-4-2-3-9-20-18/h2-9H,10-15H2,1H3,(H,21,24)/p+2
InChIKeyUROOYKLBRNHTES-UHFFFAOYSA-P
MW326.44 g/mol
LogP-0.17
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 2114114) has the molecular formula C19H26N4O+2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID2114114
Molecular FormulaC19H26N4O+2
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC NameN-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCc1ccc(CNC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C19H24N4O/c1-16-5-7-17(8-6-16)14-21-19(24)15-22-10-12-23(13-11-22)18-4-2-3-9-20-18/h2-9H,10-15H2,1H3,(H,21,24)/p+2
InChIKeyUROOYKLBRNHTES-UHFFFAOYSA-P
XLogP-0.17
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide 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

2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619465
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619760
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858
N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8619861
N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 8617123
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
N-(5-methyl-1,3-thiazol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7223874
N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8616442
N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547273
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
N-(2,3-dichlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7104210

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 2114114) is N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is Cc1ccc(CNC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is UROOYKLBRNHTES-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H24N4O/c1-16-5-7-17(8-6-16)14-21-19(24)15-22-10-12-23(13-11-22)18-4-2-3-9-20-18/h2-9H,10-15H2,1H3,(H,21,24)/p+2.
What are the key properties of N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 326.44 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2114114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).