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

C14H20N2O2 — CID 42182596

IUPAC2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
SMILESCc1cccc(N2CC[NH+](CC(=O)[O-])CC2)c1C
InChIInChI=1S/C14H20N2O2/c1-11-4-3-5-13(12(11)2)16-8-6-15(7-9-16)10-14(17)18/h3-5H,6-10H2,1-2H3,(H,17,18)
InChIKeyVCUNJKZOVMTZME-UHFFFAOYSA-N
MW248.33 g/mol
LogP-1.24
Rot. Bonds3

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

2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate (PubChem CID 42182596) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
PubChem CID42182596
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
SMILESCc1cccc(N2CC[NH+](CC(=O)[O-])CC2)c1C
InChIInChI=1S/C14H20N2O2/c1-11-4-3-5-13(12(11)2)16-8-6-15(7-9-16)10-14(17)18/h3-5H,6-10H2,1-2H3,(H,17,18)
InChIKeyVCUNJKZOVMTZME-UHFFFAOYSA-N
XLogP-1.24
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185151
4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42234256
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185112
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582982
2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate
CID 40730276
1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone
CID 8582868
N-(cyclopentylcarbamoyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582654
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 9028740
6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2551364
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetamide
CID 9347106

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate (CID 42182596) is 2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate is Cc1cccc(N2CC[NH+](CC(=O)[O-])CC2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate?
The InChIKey is VCUNJKZOVMTZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-4-3-5-13(12(11)2)16-8-6-15(7-9-16)10-14(17)18/h3-5H,6-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate?
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate has a molecular weight of 248.33 g/mol, XLogP of -1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate is sourced from PubChem (CID 42182596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).