2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone

C18H22N3O2+ — CID 4742818

IUPAC2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CC[NH+](Cc2cccnc2)CC1
InChIInChI=1S/C18H21N3O2/c22-18(15-23-17-6-2-1-3-7-17)21-11-9-20(10-12-21)14-16-5-4-8-19-13-16/h1-8,13H,9-12,14-15H2/p+1
InChIKeySAYWUUGRJYOFCW-UHFFFAOYSA-O
MW312.39 g/mol
LogP0.39
Rot. Bonds5

About 2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 4742818) has the molecular formula C18H22N3O2+ and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID4742818
Molecular FormulaC18H22N3O2+
Molecular Weight312.39 g/mol
Exact Mass312.17
IUPAC Name2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CC[NH+](Cc2cccnc2)CC1
InChIInChI=1S/C18H21N3O2/c22-18(15-23-17-6-2-1-3-7-17)21-11-9-20(10-12-21)14-16-5-4-8-19-13-16/h1-8,13H,9-12,14-15H2/p+1
InChIKeySAYWUUGRJYOFCW-UHFFFAOYSA-O
XLogP0.39
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]-2-phenoxyacetamide
CID 9226163
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744231
1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4754584
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 4742818) is 2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone is O=C(COc1ccccc1)N1CC[NH+](Cc2cccnc2)CC1.
What is the InChIKey of 2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is SAYWUUGRJYOFCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O2/c22-18(15-23-17-6-2-1-3-7-17)21-11-9-20(10-12-21)14-16-5-4-8-19-13-16/h1-8,13H,9-12,14-15H2/p+1.
What are the key properties of 2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 312.39 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 4742818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).