1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone

C21H34N3O2+ — CID 7417896

IUPAC1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone
SMILESCCOc1ccccc1N1CC[NH+](CC(=O)N2[C@H](C)CCC[C@@H]2C)CC1
InChIInChI=1S/C21H33N3O2/c1-4-26-20-11-6-5-10-19(20)23-14-12-22(13-15-23)16-21(25)24-17(2)8-7-9-18(24)3/h5-6,10-11,17-18H,4,7-9,12-16H2,1-3H3/p+1/t17-,18+
InChIKeyLMPXSDBTNYKHJW-HDICACEKSA-O
MW360.52 g/mol
LogP1.58
Rot. Bonds5

About 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone (PubChem CID 7417896) has the molecular formula C21H34N3O2+ and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone
PubChem CID7417896
Molecular FormulaC21H34N3O2+
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone
SMILESCCOc1ccccc1N1CC[NH+](CC(=O)N2[C@H](C)CCC[C@@H]2C)CC1
InChIInChI=1S/C21H33N3O2/c1-4-26-20-11-6-5-10-19(20)23-14-12-22(13-15-23)16-21(25)24-17(2)8-7-9-18(24)3/h5-6,10-11,17-18H,4,7-9,12-16H2,1-3H3/p+1/t17-,18+
InChIKeyLMPXSDBTNYKHJW-HDICACEKSA-O
XLogP1.58
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346325
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetohydrazide
CID 7060420
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8691425
N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703710
N-(2-cyclopentylpyrazol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 9328321
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 40537881
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 9027893
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8687396
N-(3-cyanothiophen-2-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2406609
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8703554
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703770

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone (CID 7417896) is 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone is CCOc1ccccc1N1CC[NH+](CC(=O)N2[C@H](C)CCC[C@@H]2C)CC1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone?
The InChIKey is LMPXSDBTNYKHJW-HDICACEKSA-O. The full InChI is InChI=1S/C21H33N3O2/c1-4-26-20-11-6-5-10-19(20)23-14-12-22(13-15-23)16-21(25)24-17(2)8-7-9-18(24)3/h5-6,10-11,17-18H,4,7-9,12-16H2,1-3H3/p+1/t17-,18+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone?
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone has a molecular weight of 360.52 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 7417896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).