3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate

C20H24N2O2 — CID 42185112

IUPAC3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCc1cccc(N2CC[NH+](Cc3cccc(C(=O)[O-])c3)CC2)c1C
InChIInChI=1S/C20H24N2O2/c1-15-5-3-8-19(16(15)2)22-11-9-21(10-12-22)14-17-6-4-7-18(13-17)20(23)24/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
InChIKeyCLWSBVXAYWDJIU-UHFFFAOYSA-N
MW324.42 g/mol
LogP0.57
Rot. Bonds4

About 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate

3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 42185112) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Name3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
PubChem CID42185112
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCc1cccc(N2CC[NH+](Cc3cccc(C(=O)[O-])c3)CC2)c1C
InChIInChI=1S/C20H24N2O2/c1-15-5-3-8-19(16(15)2)22-11-9-21(10-12-22)14-17-6-4-7-18(13-17)20(23)24/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
InChIKeyCLWSBVXAYWDJIU-UHFFFAOYSA-N
XLogP0.57
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42234256
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 6940677
3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185151
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801040
1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 8582652
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone
CID 8582868

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate (CID 42185112) is 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate is Cc1cccc(N2CC[NH+](Cc3cccc(C(=O)[O-])c3)CC2)c1C.
What is the InChIKey of 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is CLWSBVXAYWDJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-15-5-3-8-19(16(15)2)22-11-9-21(10-12-22)14-17-6-4-7-18(13-17)20(23)24/h3-8,13H,9-12,14H2,1-2H3,(H,23,24).
What are the key properties of 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 324.42 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 42185112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).