ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate

C20H26N3O2+ — CID 3965250

IUPACethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CC[NH+](c3ccccc3)CC2)cc(C)nc1C
InChIInChI=1S/C20H25N3O2/c1-4-25-20(24)19-16(3)21-15(2)14-18(19)23-12-10-22(11-13-23)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3/p+1
InChIKeyQFZWZXMMDOHCQF-UHFFFAOYSA-O
MW340.45 g/mol
LogP1.91
Rot. Bonds4

About ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate

ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate (PubChem CID 3965250) has the molecular formula C20H26N3O2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate
PubChem CID3965250
Molecular FormulaC20H26N3O2+
Molecular Weight340.45 g/mol
Exact Mass340.20
IUPAC Nameethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CC[NH+](c3ccccc3)CC2)cc(C)nc1C
InChIInChI=1S/C20H25N3O2/c1-4-25-20(24)19-16(3)21-15(2)14-18(19)23-12-10-22(11-13-23)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3/p+1
InChIKeyQFZWZXMMDOHCQF-UHFFFAOYSA-O
XLogP1.91
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate (CID 3965250) is ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate is CCOC(=O)c1c(N2CC[NH+](c3ccccc3)CC2)cc(C)nc1C.
What is the InChIKey of ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate?
The InChIKey is QFZWZXMMDOHCQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O2/c1-4-25-20(24)19-16(3)21-15(2)14-18(19)23-12-10-22(11-13-23)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3/p+1.
What are the key properties of ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate?
ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-4-(4-phenylpiperazin-4-ium-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 3965250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).