2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone

C20H24N3O2+ — CID 170861315

IUPAC2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc[n+](CC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C20H24N3O2/c1-21-10-12-22(13-11-21)15-20(25)18-8-5-9-23(14-18)16-19(24)17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3/q+1
InChIKeyGGFAJUPNIIYZEK-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.29
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone

2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone (PubChem CID 170861315) has the molecular formula C20H24N3O2+ and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone
PubChem CID170861315
Molecular FormulaC20H24N3O2+
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc[n+](CC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C20H24N3O2/c1-21-10-12-22(13-11-21)15-20(25)18-8-5-9-23(14-18)16-19(24)17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3/q+1
InChIKeyGGFAJUPNIIYZEK-UHFFFAOYSA-N
XLogP1.29
TPSA44.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone (CID 170861315) is 2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone is CN1CCN(CC(=O)c2ccc[n+](CC(=O)c3ccccc3)c2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone?
The InChIKey is GGFAJUPNIIYZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N3O2/c1-21-10-12-22(13-11-21)15-20(25)18-8-5-9-23(14-18)16-19(24)17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3/q+1.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone?
2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone has a molecular weight of 338.43 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone is sourced from PubChem (CID 170861315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).