2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone

C18H22N3O3+ — CID 9253973

IUPAC2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1
InChIInChI=1S/C18H21N3O3/c1-23-16-2-4-17(5-3-16)24-14-18(22)21-12-10-20(11-13-21)15-6-8-19-9-7-15/h2-9H,10-14H2,1H3/p+1
InChIKeyRWEGEMFAEFMAJI-UHFFFAOYSA-O
MW328.39 g/mol
LogP1.24
Rot. Bonds5

About 2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone

2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone (PubChem CID 9253973) has the molecular formula C18H22N3O3+ and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
PubChem CID9253973
Molecular FormulaC18H22N3O3+
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1
InChIInChI=1S/C18H21N3O3/c1-23-16-2-4-17(5-3-16)24-14-18(22)21-12-10-20(11-13-21)15-6-8-19-9-7-15/h2-9H,10-14H2,1H3/p+1
InChIKeyRWEGEMFAEFMAJI-UHFFFAOYSA-O
XLogP1.24
TPSA56.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
CID 5466905
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334342
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878555
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841528
2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 110363806

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone (CID 9253973) is 2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone is COc1ccc(OCC(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The InChIKey is RWEGEMFAEFMAJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3/c1-23-16-2-4-17(5-3-16)24-14-18(22)21-12-10-20(11-13-21)15-6-8-19-9-7-15/h2-9H,10-14H2,1H3/p+1.
What are the key properties of 2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone has a molecular weight of 328.39 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9253973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).