2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide

C22H34N3O2+ — CID 11930167

IUPAC2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-16-5-4-6-21(17(16)2)23-22(27)15-24-11-13-25(14-12-24)20-9-7-19(8-10-20)18(3)26/h7-10,16-17,21H,4-6,11-15H2,1-3H3,(H,23,27)/p+1/t16-,17+,21-/m0/s1
InChIKeyVNLCRUCWABESLB-FVJLSDCUSA-O
MW372.53 g/mol
LogP1.53
Rot. Bonds5

About 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11930167) has the molecular formula C22H34N3O2+ and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11930167
Molecular FormulaC22H34N3O2+
Molecular Weight372.53 g/mol
Exact Mass372.26
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)CC2)cc1
InChIInChI=1S/C22H33N3O2/c1-16-5-4-6-21(17(16)2)23-22(27)15-24-11-13-25(14-12-24)20-9-7-19(8-10-20)18(3)26/h7-10,16-17,21H,4-6,11-15H2,1-3H3,(H,23,27)/p+1/t16-,17+,21-/m0/s1
InChIKeyVNLCRUCWABESLB-FVJLSDCUSA-O
XLogP1.53
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11930166
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11929223
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11931729
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932650
4-acetyl-N-(2,3-dimethylcyclohexyl)benzamide
CID 126843777
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11940162
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 11938400
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2107329

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide (CID 11930167) is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide is CC(=O)c1ccc(N2CC[NH+](CC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is VNLCRUCWABESLB-FVJLSDCUSA-O. The full InChI is InChI=1S/C22H33N3O2/c1-16-5-4-6-21(17(16)2)23-22(27)15-24-11-13-25(14-12-24)20-9-7-19(8-10-20)18(3)26/h7-10,16-17,21H,4-6,11-15H2,1-3H3,(H,23,27)/p+1/t16-,17+,21-/m0/s1.
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 372.53 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 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-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11930167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).