3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride

C18H26ClNO2 — CID 70496467

IUPAC3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride
SMILESCC(CN1CCCCCC1)C(=O)c1ccc2c(c1)CCO2.Cl
InChIInChI=1S/C18H25NO2.ClH/c1-14(13-19-9-4-2-3-5-10-19)18(20)16-6-7-17-15(12-16)8-11-21-17;/h6-7,12,14H,2-5,8-11,13H2,1H3;1H
InChIKeyBWBVSLHAINGSBH-UHFFFAOYSA-N
MW323.86 g/mol
LogP3.74
Rot. Bonds4

About 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride

3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride (PubChem CID 70496467) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride
PubChem CID70496467
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride
SMILESCC(CN1CCCCCC1)C(=O)c1ccc2c(c1)CCO2.Cl
InChIInChI=1S/C18H25NO2.ClH/c1-14(13-19-9-4-2-3-5-10-19)18(20)16-6-7-17-15(12-16)8-11-21-17;/h6-7,12,14H,2-5,8-11,13H2,1H3;1H
InChIKeyBWBVSLHAINGSBH-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid
CID 70494874
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CID 70496178
1-methyl-6-(2-methyl-3-piperidin-1-ylpropanoyl)-3,4-dihydroquinolin-2-one
CID 70580786
1-(6-chloronaphthalen-2-yl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952373
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 104542313
1-(4-fluoro-3-methylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 82122225
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-pyrrolidin-1-ylpropan-2-yl)propan-1-amine
CID 61475275
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethyl-2-hydroxypentan-1-one
CID 103458617
1-piperidin-1-ylpropan-2-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2911466

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride (CID 70496467) is 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride is CC(CN1CCCCCC1)C(=O)c1ccc2c(c1)CCO2.Cl.
What is the InChIKey of 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride?
The InChIKey is BWBVSLHAINGSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2.ClH/c1-14(13-19-9-4-2-3-5-10-19)18(20)16-6-7-17-15(12-16)8-11-21-17;/h6-7,12,14H,2-5,8-11,13H2,1H3;1H.
What are the key properties of 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride?
3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride has a molecular weight of 323.86 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 70496467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).