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

C20H24N2O2 — CID 42234256

IUPAC4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCc1cccc(N2CC[NH+](Cc3ccc(C(=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C20H24N2O2/c1-15-4-3-5-19(16(15)2)22-12-10-21(11-13-22)14-17-6-8-18(9-7-17)20(23)24/h3-9H,10-14H2,1-2H3,(H,23,24)
InChIKeyXWLIAZDSZUYZGK-UHFFFAOYSA-N
MW324.42 g/mol
LogP0.57
Rot. Bonds4

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

4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 42234256) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
PubChem CID42234256
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
SMILESCc1cccc(N2CC[NH+](Cc3ccc(C(=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C20H24N2O2/c1-15-4-3-5-19(16(15)2)22-12-10-21(11-13-22)14-17-6-8-18(9-7-17)20(23)24/h3-9H,10-14H2,1-2H3,(H,23,24)
InChIKeyXWLIAZDSZUYZGK-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

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

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Related Compounds

3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185112
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
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
1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 6940677
1-[3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 8582652
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801040
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582982

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of 4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate (CID 42234256) is 4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for 4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for 4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate is Cc1cccc(N2CC[NH+](Cc3ccc(C(=O)[O-])cc3)CC2)c1C.
What is the InChIKey of 4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is XWLIAZDSZUYZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-15-4-3-5-19(16(15)2)22-12-10-21(11-13-22)14-17-6-8-18(9-7-17)20(23)24/h3-9H,10-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate?
4-[[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 4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 42234256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).