1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride

C18H24ClNO4 — CID 3021607

IUPAC1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride
SMILESCC(=O)c1cc(C(C)=O)c2ccoc2c1OCC(C)CN(C)C.Cl
InChIInChI=1S/C18H23NO4.ClH/c1-11(9-19(4)5)10-23-18-16(13(3)21)8-15(12(2)20)14-6-7-22-17(14)18;/h6-8,11H,9-10H2,1-5H3;1H
InChIKeyMERKAGJOOBXSCE-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.84
Rot. Bonds7

About 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride

1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride (PubChem CID 3021607) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride
PubChem CID3021607
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Name1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride
SMILESCC(=O)c1cc(C(C)=O)c2ccoc2c1OCC(C)CN(C)C.Cl
InChIInChI=1S/C18H23NO4.ClH/c1-11(9-19(4)5)10-23-18-16(13(3)21)8-15(12(2)20)14-6-7-22-17(14)18;/h6-8,11H,9-10H2,1-5H3;1H
InChIKeyMERKAGJOOBXSCE-UHFFFAOYSA-N
XLogP3.84
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride?
The IUPAC name of 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride (CID 3021607) is 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride is CC(=O)c1cc(C(C)=O)c2ccoc2c1OCC(C)CN(C)C.Cl.
What is the InChIKey of 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride?
The InChIKey is MERKAGJOOBXSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4.ClH/c1-11(9-19(4)5)10-23-18-16(13(3)21)8-15(12(2)20)14-6-7-22-17(14)18;/h6-8,11H,9-10H2,1-5H3;1H.
What are the key properties of 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride?
1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-acetyl-7-[3-(dimethylamino)-2-methylpropoxy]-1-benzofuran-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 3021607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).