methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate

C17H20N3O2+ — CID 6987031

IUPACmethyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc[nH+]c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H19N3O2/c1-22-17(21)15-8-5-9-18-16(15)20-12-10-19(11-13-20)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3/p+1
InChIKeyJVTSYLVXEGIBSS-UHFFFAOYSA-O
MW298.37 g/mol
LogP1.61
Rot. Bonds3

About methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate

methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate (PubChem CID 6987031) has the molecular formula C17H20N3O2+ and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
PubChem CID6987031
Molecular FormulaC17H20N3O2+
Molecular Weight298.37 g/mol
Exact Mass298.16
IUPAC Namemethyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc[nH+]c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H19N3O2/c1-22-17(21)15-8-5-9-18-16(15)20-12-10-19(11-13-20)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3/p+1
InChIKeyJVTSYLVXEGIBSS-UHFFFAOYSA-O
XLogP1.61
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate 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

methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
CID 7037118
propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
CID 7037115
propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
CID 7084955
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
(4-phenylpiperazin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 7892809
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654364
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 2-methoxy-2-(4-phenylpiperazin-1-yl)acetate
CID 102038565

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate (CID 6987031) is methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate is COC(=O)c1ccc[nH+]c1N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate?
The InChIKey is JVTSYLVXEGIBSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O2/c1-22-17(21)15-8-5-9-18-16(15)20-12-10-19(11-13-20)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3/p+1.
What are the key properties of methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate?
methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 6987031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).