1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

C21H36N2O3+2 — CID 6970842

IUPAC1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H]3CCC[C@H](C)C3)CC2)c(OC)c1OC
InChIInChI=1S/C21H34N2O3/c1-16-6-5-7-18(14-16)23-12-10-22(11-13-23)15-17-8-9-19(24-2)21(26-4)20(17)25-3/h8-9,16,18H,5-7,10-15H2,1-4H3/p+2/t16-,18+/m0/s1
InChIKeyMAZIYKRIDNCDSX-FUHWJXTLSA-P
MW364.53 g/mol
LogP0.57
Rot. Bonds6

About 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6970842) has the molecular formula C21H36N2O3+2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6970842
Molecular FormulaC21H36N2O3+2
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H]3CCC[C@H](C)C3)CC2)c(OC)c1OC
InChIInChI=1S/C21H34N2O3/c1-16-6-5-7-18(14-16)23-12-10-22(11-13-23)15-17-8-9-19(24-2)21(26-4)20(17)25-3/h8-9,16,18H,5-7,10-15H2,1-4H3/p+2/t16-,18+/m0/s1
InChIKeyMAZIYKRIDNCDSX-FUHWJXTLSA-P
XLogP0.57
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-(3-methylcyclohexyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755703
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948179
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948507
1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969723
1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7344676
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 11905601
1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 7108968
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
(3aS,7aS)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324238
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 6970842) is 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+]([C@@H]3CCC[C@H](C)C3)CC2)c(OC)c1OC.
What is the InChIKey of 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is MAZIYKRIDNCDSX-FUHWJXTLSA-P. The full InChI is InChI=1S/C21H34N2O3/c1-16-6-5-7-18(14-16)23-12-10-22(11-13-23)15-17-8-9-19(24-2)21(26-4)20(17)25-3/h8-9,16,18H,5-7,10-15H2,1-4H3/p+2/t16-,18+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 364.53 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6970842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).