1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium

C25H36N2O2+2 — CID 6982029

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)c(OC)c1
InChIInChI=1S/C25H34N2O2/c1-28-24-13-10-22(25(18-24)29-2)19-26-14-16-27(17-15-26)23-11-8-21(9-12-23)20-6-4-3-5-7-20/h3-7,10,13,18,21,23H,8-9,11-12,14-17,19H2,1-2H3/p+2
InChIKeyVRADBUYXNXWTNL-UHFFFAOYSA-P
MW396.58 g/mol
LogP1.71
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium

1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium (PubChem CID 6982029) has the molecular formula C25H36N2O2+2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
PubChem CID6982029
Molecular FormulaC25H36N2O2+2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)c(OC)c1
InChIInChI=1S/C25H34N2O2/c1-28-24-13-10-22(25(18-24)29-2)19-26-14-16-27(17-15-26)23-11-8-21(9-12-23)20-6-4-3-5-7-20/h3-7,10,13,18,21,23H,8-9,11-12,14-17,19H2,1-2H3/p+2
InChIKeyVRADBUYXNXWTNL-UHFFFAOYSA-P
XLogP1.71
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948507
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7325626
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
1-[(2,4-dimethoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine-1,4-diium
CID 4755052
1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 4745803
1-(2-methoxyphenyl)-4-(4-phenylcyclohexyl)piperazin-4-ium
CID 6957641
1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7101671
1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7344854
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 7299453
benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 7325691

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium (CID 6982029) is 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
The InChIKey is VRADBUYXNXWTNL-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H34N2O2/c1-28-24-13-10-22(25(18-24)29-2)19-26-14-16-27(17-15-26)23-11-8-21(9-12-23)20-6-4-3-5-7-20/h3-7,10,13,18,21,23H,8-9,11-12,14-17,19H2,1-2H3/p+2.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium has a molecular weight of 396.58 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium is sourced from PubChem (CID 6982029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).