2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone

C23H27N2O4+ — CID 9467205

IUPAC2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccc2c(CC(=O)N3CC[NH+](CCOc4ccccc4)CC3)coc2c1
InChIInChI=1S/C23H26N2O4/c1-27-20-7-8-21-18(17-29-22(21)16-20)15-23(26)25-11-9-24(10-12-25)13-14-28-19-5-3-2-4-6-19/h2-8,16-17H,9-15H2,1H3/p+1
InChIKeyCANKHGWYTFLZAH-UHFFFAOYSA-O
MW395.48 g/mol
LogP1.79
Rot. Bonds7

About 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone

2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 9467205) has the molecular formula C23H27N2O4+ and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID9467205
Molecular FormulaC23H27N2O4+
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccc2c(CC(=O)N3CC[NH+](CCOc4ccccc4)CC3)coc2c1
InChIInChI=1S/C23H26N2O4/c1-27-20-7-8-21-18(17-29-22(21)16-20)15-23(26)25-11-9-24(10-12-25)13-14-28-19-5-3-2-4-6-19/h2-8,16-17H,9-15H2,1H3/p+1
InChIKeyCANKHGWYTFLZAH-UHFFFAOYSA-O
XLogP1.79
TPSA56.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone with MolForge

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Related Compounds

4-hydroxy-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119251257
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 38375787
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 7922202
tert-butyl 4-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 34019092
2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95138656
1-[4-(2-aminoethyl)-4-hydroxypiperidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 136560958
2-(6-methoxy-1-benzofuran-3-yl)-1-[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 96530007
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991
(3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124687327
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 119411464
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 55474754
2-(5-methoxy-1-benzofuran-3-yl)-1-pyrrolidin-1-ylethanone
CID 110488784

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone (CID 9467205) is 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone is COc1ccc2c(CC(=O)N3CC[NH+](CCOc4ccccc4)CC3)coc2c1.
What is the InChIKey of 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is CANKHGWYTFLZAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O4/c1-27-20-7-8-21-18(17-29-22(21)16-20)15-23(26)25-11-9-24(10-12-25)13-14-28-19-5-3-2-4-6-19/h2-8,16-17H,9-15H2,1H3/p+1.
What are the key properties of 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone?
2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 395.48 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 9467205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).