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

C20H34N2O2+2 — CID 6948179

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+]([C@@H]3CCC[C@@H](C)C3)CC2)c1OC
InChIInChI=1S/C20H32N2O2/c1-16-6-4-8-18(14-16)22-12-10-21(11-13-22)15-17-7-5-9-19(23-2)20(17)24-3/h5,7,9,16,18H,4,6,8,10-15H2,1-3H3/p+2/t16-,18-/m1/s1
InChIKeyGGVGEFVMFZWFFU-SJLPKXTDSA-P
MW334.50 g/mol
LogP0.57
Rot. Bonds5

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

1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium (PubChem CID 6948179) has the molecular formula C20H34N2O2+2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
PubChem CID6948179
Molecular FormulaC20H34N2O2+2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+]([C@@H]3CCC[C@@H](C)C3)CC2)c1OC
InChIInChI=1S/C20H32N2O2/c1-16-6-4-8-18(14-16)22-12-10-21(11-13-22)15-17-7-5-9-19(23-2)20(17)24-3/h5,7,9,16,18H,4,6,8,10-15H2,1-3H3/p+2/t16-,18-/m1/s1
InChIKeyGGVGEFVMFZWFFU-SJLPKXTDSA-P
XLogP0.57
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]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-[(1R,3S)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6970842
1-[(1R,3R)-3-methylcyclohexyl]-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7344676
1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969723
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948507
1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 7109025
1-[(2-chlorophenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 7108968
(2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939919
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 6963032
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7405993

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium (CID 6948179) is 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium is COc1cccc(C[NH+]2CC[NH+]([C@@H]3CCC[C@@H](C)C3)CC2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
The InChIKey is GGVGEFVMFZWFFU-SJLPKXTDSA-P. The full InChI is InChI=1S/C20H32N2O2/c1-16-6-4-8-18(14-16)22-12-10-21(11-13-22)15-17-7-5-9-19(23-2)20(17)24-3/h5,7,9,16,18H,4,6,8,10-15H2,1-3H3/p+2/t16-,18-/m1/s1.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium?
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium has a molecular weight of 334.50 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium is sourced from PubChem (CID 6948179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).