1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone

C20H24FN2O2+ — CID 4743867

IUPAC1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H23FN2O2/c1-16-5-7-19(8-6-16)25-15-20(24)23-11-9-22(10-12-23)14-17-3-2-4-18(21)13-17/h2-8,13H,9-12,14-15H2,1H3/p+1
InChIKeyRONFMTRDXOIGAY-UHFFFAOYSA-O
MW343.42 g/mol
LogP1.44
Rot. Bonds5

About 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 4743867) has the molecular formula C20H24FN2O2+ and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID4743867
Molecular FormulaC20H24FN2O2+
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C20H23FN2O2/c1-16-5-7-19(8-6-16)25-15-20(24)23-11-9-22(10-12-23)14-17-3-2-4-18(21)13-17/h2-8,13H,9-12,14-15H2,1H3/p+1
InChIKeyRONFMTRDXOIGAY-UHFFFAOYSA-O
XLogP1.44
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7344637
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 6982152
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743890
N-(3-fluorophenyl)-2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 9020277
1-[4-[2-(3-fluorophenoxy)acetyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110818928
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110365555
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4754584

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone (CID 4743867) is 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is RONFMTRDXOIGAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23FN2O2/c1-16-5-7-19(8-6-16)25-15-20(24)23-11-9-22(10-12-23)14-17-3-2-4-18(21)13-17/h2-8,13H,9-12,14-15H2,1H3/p+1.
What are the key properties of 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 343.42 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 4743867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).