1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium

C20H28N2O+2 — CID 6939901

IUPAC1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C20H26N2O/c1-17-14-19(8-9-20(17)23-2)16-22-12-10-21(11-13-22)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3/p+2
InChIKeyKJNOWIXOWFXRFW-UHFFFAOYSA-P
MW312.46 g/mol
LogP0.49
Rot. Bonds5

About 1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium

1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 6939901) has the molecular formula C20H28N2O+2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID6939901
Molecular FormulaC20H28N2O+2
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C20H26N2O/c1-17-14-19(8-9-20(17)23-2)16-22-12-10-21(11-13-22)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3/p+2
InChIKeyKJNOWIXOWFXRFW-UHFFFAOYSA-P
XLogP0.49
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Analyze 1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium 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

4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6936837
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334786
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4755157
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4752528
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-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium (CID 6939901) is 1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1C.
What is the InChIKey of 1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is KJNOWIXOWFXRFW-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N2O/c1-17-14-19(8-9-20(17)23-2)16-22-12-10-21(11-13-22)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3/p+2.
What are the key properties of 1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium?
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 312.46 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6939901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).