2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide

C22H28N3O2+ — CID 8591672

IUPAC2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-18(26)20-8-10-21(11-9-20)25-14-12-24(13-15-25)17-22(27)23(2)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3/p+1
InChIKeyJNRTZBAMXBSQBX-UHFFFAOYSA-O
MW366.49 g/mol
LogP1.25
Rot. Bonds6

About 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide (PubChem CID 8591672) has the molecular formula C22H28N3O2+ and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
PubChem CID8591672
Molecular FormulaC22H28N3O2+
Molecular Weight366.49 g/mol
Exact Mass366.22
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-18(26)20-8-10-21(11-9-20)25-14-12-24(13-15-25)17-22(27)23(2)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3/p+1
InChIKeyJNRTZBAMXBSQBX-UHFFFAOYSA-O
XLogP1.25
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-methyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 2112597
N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688802
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8591746
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8587240
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8591554
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8591644
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437
N-methyl-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542339
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688370
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9223295
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 8591784

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide (CID 8591672) is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide is CC(=O)c1ccc(N2CC[NH+](CC(=O)N(C)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide?
The InChIKey is JNRTZBAMXBSQBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O2/c1-18(26)20-8-10-21(11-9-20)25-14-12-24(13-15-25)17-22(27)23(2)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3/p+1.
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide?
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide has a molecular weight of 366.49 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide is sourced from PubChem (CID 8591672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).