1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium

C21H30N2O+2 — CID 7446384

IUPAC1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(C)c1C
InChIInChI=1S/C21H28N2O/c1-17-18(2)21(24-3)10-9-20(17)16-23-13-11-22(12-14-23)15-19-7-5-4-6-8-19/h4-10H,11-16H2,1-3H3/p+2
InChIKeyNYBLKYCSHXNYCD-UHFFFAOYSA-P
MW326.48 g/mol
LogP0.80
Rot. Bonds5

About 1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium

1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium (PubChem CID 7446384) has the molecular formula C21H30N2O+2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
PubChem CID7446384
Molecular FormulaC21H30N2O+2
Molecular Weight326.48 g/mol
Exact Mass326.23
IUPAC Name1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(C)c1C
InChIInChI=1S/C21H28N2O/c1-17-18(2)21(24-3)10-9-20(17)16-23-13-11-22(12-14-23)15-19-7-5-4-6-8-19/h4-10H,11-16H2,1-3H3/p+2
InChIKeyNYBLKYCSHXNYCD-UHFFFAOYSA-P
XLogP0.80
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4743388
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholin-4-ium
CID 6937356
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4755157
1-[(2,4-dimethoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine-1,4-diium
CID 4755052

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium (CID 7446384) is 1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(C)c1C.
What is the InChIKey of 1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is NYBLKYCSHXNYCD-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N2O/c1-17-18(2)21(24-3)10-9-20(17)16-23-13-11-22(12-14-23)15-19-7-5-4-6-8-19/h4-10H,11-16H2,1-3H3/p+2.
What are the key properties of 1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium?
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 326.48 g/mol, XLogP of 0.80, 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-2,3-dimethylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7446384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).