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

C20H28N2O2+2 — CID 4743388

IUPAC1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C20H26N2O2/c1-23-19-9-8-18(20(14-19)24-2)16-22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3/p+2
InChIKeyRBGJBTCSPSNVCP-UHFFFAOYSA-P
MW328.46 g/mol
LogP0.19
Rot. Bonds6

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

1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 4743388) has the molecular formula C20H28N2O2+2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID4743388
Molecular FormulaC20H28N2O2+2
Molecular Weight328.46 g/mol
Exact Mass328.21
IUPAC Name1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C20H26N2O2/c1-23-19-9-8-18(20(14-19)24-2)16-22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3/p+2
InChIKeyRBGJBTCSPSNVCP-UHFFFAOYSA-P
XLogP0.19
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine-1,4-diium
CID 4755052
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 6982029
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 7325691
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755433
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 6961942

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium (CID 4743388) is 1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is RBGJBTCSPSNVCP-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N2O2/c1-23-19-9-8-18(20(14-19)24-2)16-22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15-16H2,1-2H3/p+2.
What are the key properties of 1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium?
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 328.46 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4743388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).