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

C17H26N2O2 — CID 42185151

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
SMILESCc1cccc(N2CC[NH+](CC(C)(C)C(=O)[O-])CC2)c1C
InChIInChI=1S/C17H26N2O2/c1-13-6-5-7-15(14(13)2)19-10-8-18(9-11-19)12-17(3,4)16(20)21/h5-7H,8-12H2,1-4H3,(H,20,21)
InChIKeyDSCHWHCLUAOATB-UHFFFAOYSA-N
MW290.41 g/mol
LogP-0.22
Rot. Bonds4

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

3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate (PubChem CID 42185151) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
PubChem CID42185151
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
SMILESCc1cccc(N2CC[NH+](CC(C)(C)C(=O)[O-])CC2)c1C
InChIInChI=1S/C17H26N2O2/c1-13-6-5-7-15(14(13)2)19-10-8-18(9-11-19)12-17(3,4)16(20)21/h5-7H,8-12H2,1-4H3,(H,20,21)
InChIKeyDSCHWHCLUAOATB-UHFFFAOYSA-N
XLogP-0.22
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
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
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582982
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
N-(cyclopentylcarbamoyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582654
1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone
CID 8582868
1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
CID 108965457
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 9028740
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate (CID 42185151) is 3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate is Cc1cccc(N2CC[NH+](CC(C)(C)C(=O)[O-])CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate?
The InChIKey is DSCHWHCLUAOATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-6-5-7-15(14(13)2)19-10-8-18(9-11-19)12-17(3,4)16(20)21/h5-7H,8-12H2,1-4H3,(H,20,21).
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate?
3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate has a molecular weight of 290.41 g/mol, XLogP of -0.22, 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]-2,2-dimethylpropanoate is sourced from PubChem (CID 42185151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).