1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone

C16H21NO4 — CID 2309

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IUPAC1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1
InChIInChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3
InChIKeyZPQPDBIHYCBNIG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.37
Rot. Bonds7

About 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone

1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone (PubChem CID 2309) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone
PubChem CID2309
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone
SMILESCC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1
InChIInChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3
InChIKeyZPQPDBIHYCBNIG-UHFFFAOYSA-N
XLogP2.37
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Bufuralol
CID 71733
Ethyl 4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate
CID 489104
GE 68
CID 133044
Ethanone, 1-(7-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2-benzofuranyl)-, hydrochloride (1:1)
CID 6917856
Bufuralol hydrochloride
CID 151573
Ethyl 4-({(2s)-2-Hydroxy-3-[(1-Methylethyl)amino]propyl}oxy)-3-Methyl-1-Benzofuran-2-Carboxylate
CID 913103
Ethyl 4-{3-[(tert-butyl)amino]-2-hydroxypropoxy}-3-methylbenzo[d]furan-2-carboxylate
CID 489106
Ethyl 4-(2-hydroxy-3-(isopropylamino)propoxy)-3-methylbenzofuran-2-carboxylate hydrochloride
CID 6602742
Glauconex
CID 38286
1'-Hydroxy bufuralol
CID 162836
[2-(Cyclopropylamino)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2553943
[2-(Cyclopropylamino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 16264976

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone?
The IUPAC name of 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone (CID 2309) is 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone is CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1.
What is the InChIKey of 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone?
The InChIKey is ZPQPDBIHYCBNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3.
What are the key properties of 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone?
1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone has a molecular weight of 291.35 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 2309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).