2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

C23H22N3O2+ — CID 7974773

IUPAC2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1coc2ccc3ccccc3c12)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C23H21N3O2/c27-22(26-13-11-25(12-14-26)21-7-3-4-10-24-21)15-18-16-28-20-9-8-17-5-1-2-6-19(17)23(18)20/h1-10,16H,11-15H2/p+1
InChIKeyIAGHXCHGUGRGEO-UHFFFAOYSA-O
MW372.45 g/mol
LogP3.29
Rot. Bonds3

About 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone (PubChem CID 7974773) has the molecular formula C23H22N3O2+ and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
PubChem CID7974773
Molecular FormulaC23H22N3O2+
Molecular Weight372.45 g/mol
Exact Mass372.17
IUPAC Name2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1coc2ccc3ccccc3c12)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C23H21N3O2/c27-22(26-13-11-25(12-14-26)21-7-3-4-10-24-21)15-18-16-28-20-9-8-17-5-1-2-6-19(17)23(18)20/h1-10,16H,11-15H2/p+1
InChIKeyIAGHXCHGUGRGEO-UHFFFAOYSA-O
XLogP3.29
TPSA50.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-benzo[e][1]benzofuran-1-yl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022766
2-benzo[e][1]benzofuran-1-yl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4628724
2-[4-(2-benzo[e][1]benzofuran-1-ylacetyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451880
2-benzo[e][1]benzofuran-1-yl-N-piperidin-1-ylacetamide
CID 9271571
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525583
[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8695435
benzo[e][1]benzofuran-1-ylmethanol
CID 13405240
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 8004062
2-benzo[e][1]benzofuran-1-yl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922400
2-benzo[e][1]benzofuran-1-yl-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 18872572
4-[2-(1-benzofuran-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850236

Frequently Asked Questions

What is the IUPAC name of 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone (CID 7974773) is 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone is O=C(Cc1coc2ccc3ccccc3c12)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The InChIKey is IAGHXCHGUGRGEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O2/c27-22(26-13-11-25(12-14-26)21-7-3-4-10-24-21)15-18-16-28-20-9-8-17-5-1-2-6-19(17)23(18)20/h1-10,16H,11-15H2/p+1.
What are the key properties of 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone has a molecular weight of 372.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[e][1]benzofuran-1-yl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 7974773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).