2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C22H37N3O3+2 — CID 8871443

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N3[C@H](C)CCC[C@H]3C)CC2)cc1OC
InChIInChI=1S/C22H35N3O3/c1-17-6-5-7-18(2)25(17)22(26)16-24-12-10-23(11-13-24)15-19-8-9-20(27-3)21(14-19)28-4/h8-9,14,17-18H,5-7,10-13,15-16H2,1-4H3/p+2/t17-,18-/m1/s1
InChIKeyQSERXOCHIASKNQ-QZTJIDSGSA-P
MW391.56 g/mol
LogP-0.22
Rot. Bonds6

About 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 8871443) has the molecular formula C22H37N3O3+2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID8871443
Molecular FormulaC22H37N3O3+2
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N3[C@H](C)CCC[C@H]3C)CC2)cc1OC
InChIInChI=1S/C22H35N3O3/c1-17-6-5-7-18(2)25(17)22(26)16-24-12-10-23(11-13-24)15-19-8-9-20(27-3)21(14-19)28-4/h8-9,14,17-18H,5-7,10-13,15-16H2,1-4H3/p+2/t17-,18-/m1/s1
InChIKeyQSERXOCHIASKNQ-QZTJIDSGSA-P
XLogP-0.22
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone 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

(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8721262
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8871473
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8872002
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932459
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3226633
N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8871753
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone
CID 7436777
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7467499
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
CID 8721012
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 8871443) is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is COc1ccc(C[NH+]2CC[NH+](CC(=O)N3[C@H](C)CCC[C@H]3C)CC2)cc1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is QSERXOCHIASKNQ-QZTJIDSGSA-P. The full InChI is InChI=1S/C22H35N3O3/c1-17-6-5-7-18(2)25(17)22(26)16-24-12-10-23(11-13-24)15-19-8-9-20(27-3)21(14-19)28-4/h8-9,14,17-18H,5-7,10-13,15-16H2,1-4H3/p+2/t17-,18-/m1/s1.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 391.56 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 8871443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).