2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C21H27FN3O+ — CID 7419228

IUPAC2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(N2CC[NH+](CC(=O)Nc3ccc(C)c(F)c3)CC2)c(C)c1
InChIInChI=1S/C21H26FN3O/c1-15-4-7-20(17(3)12-15)25-10-8-24(9-11-25)14-21(26)23-18-6-5-16(2)19(22)13-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1
InChIKeyWSDOQLQNRVPGBT-UHFFFAOYSA-O
MW356.47 g/mol
LogP2.09
Rot. Bonds4

About 2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 7419228) has the molecular formula C21H27FN3O+ and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID7419228
Molecular FormulaC21H27FN3O+
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(N2CC[NH+](CC(=O)Nc3ccc(C)c(F)c3)CC2)c(C)c1
InChIInChI=1S/C21H26FN3O/c1-15-4-7-20(17(3)12-15)25-10-8-24(9-11-25)14-21(26)23-18-6-5-16(2)19(22)13-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1
InChIKeyWSDOQLQNRVPGBT-UHFFFAOYSA-O
XLogP2.09
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 6987327
N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7923578
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659
N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2685906
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8726255
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 7419228) is 2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(N2CC[NH+](CC(=O)Nc3ccc(C)c(F)c3)CC2)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is WSDOQLQNRVPGBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26FN3O/c1-15-4-7-20(17(3)12-15)25-10-8-24(9-11-25)14-21(26)23-18-6-5-16(2)19(22)13-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1.
What are the key properties of 2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 356.47 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 7419228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).