1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone

C23H30FN2O5+ — CID 22264057

IUPAC1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone
SMILESCOc1cc(OCC(=O)N2CC[N+](C)(Cc3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30FN2O5/c1-26(15-17-5-7-18(24)8-6-17)11-9-25(10-12-26)22(27)16-31-19-13-20(28-2)23(30-4)21(14-19)29-3/h5-8,13-14H,9-12,15-16H2,1-4H3/q+1
InChIKeyVJWULYZIXJGUIQ-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.72
Rot. Bonds8

About 1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone

1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone (PubChem CID 22264057) has the molecular formula C23H30FN2O5+ and a molecular weight of 433.50 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone
PubChem CID22264057
Molecular FormulaC23H30FN2O5+
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone
SMILESCOc1cc(OCC(=O)N2CC[N+](C)(Cc3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30FN2O5/c1-26(15-17-5-7-18(24)8-6-17)11-9-25(10-12-26)22(27)16-31-19-13-20(28-2)23(30-4)21(14-19)29-3/h5-8,13-14H,9-12,15-16H2,1-4H3/q+1
InChIKeyVJWULYZIXJGUIQ-UHFFFAOYSA-N
XLogP2.72
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone (CID 22264057) is 1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone is COc1cc(OCC(=O)N2CC[N+](C)(Cc3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone?
The InChIKey is VJWULYZIXJGUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN2O5/c1-26(15-17-5-7-18(24)8-6-17)11-9-25(10-12-26)22(27)16-31-19-13-20(28-2)23(30-4)21(14-19)29-3/h5-8,13-14H,9-12,15-16H2,1-4H3/q+1.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone?
1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone has a molecular weight of 433.50 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone is sourced from PubChem (CID 22264057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).