1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone

C17H23NO3 — CID 107405314

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(CC(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C17H23NO3/c1-17(20)6-2-8-18(9-7-17)12-15(19)13-3-4-16-14(11-13)5-10-21-16/h3-4,11,20H,2,5-10,12H2,1H3
InChIKeyPYSRYIGZWODUHB-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.04
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone

1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone (PubChem CID 107405314) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
PubChem CID107405314
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(CC(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C17H23NO3/c1-17(20)6-2-8-18(9-7-17)12-15(19)13-3-4-16-14(11-13)5-10-21-16/h3-4,11,20H,2,5-10,12H2,1H3
InChIKeyPYSRYIGZWODUHB-UHFFFAOYSA-N
XLogP2.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,2-dimethylpyrrolidin-1-yl)ethanone
CID 63217755
2-(4-cyclopropylpiperazin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 61440412
1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405385
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79188551
2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
CID 107405289
2-(3-aminopyrrolidin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 63068559
3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 33406346
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
CID 82050767
2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 107405341
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 107405306
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]isoindole-1,3-dione
CID 47016579

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone (CID 107405314) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone is CC1(O)CCCN(CC(=O)c2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The InChIKey is PYSRYIGZWODUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(20)6-2-8-18(9-7-17)12-15(19)13-3-4-16-14(11-13)5-10-21-16/h3-4,11,20H,2,5-10,12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone has a molecular weight of 289.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 107405314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).