1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone

C20H23NO3 — CID 110006176

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
SMILESCC(C)(O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,23)17-7-9-18(10-8-17)24-14-19(22)21-12-11-15-5-3-4-6-16(15)13-21/h3-10,23H,11-14H2,1-2H3
InChIKeyJXMXJDLUTBVGSQ-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.88
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone (PubChem CID 110006176) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
PubChem CID110006176
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
SMILESCC(C)(O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,23)17-7-9-18(10-8-17)24-14-19(22)21-12-11-15-5-3-4-6-16(15)13-21/h3-10,23H,11-14H2,1-2H3
InChIKeyJXMXJDLUTBVGSQ-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112977567
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8597978
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 25250347
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 34178153
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 2473402
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 7697869
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 1293061
2-(4-aminophenoxy)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62205697
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 110437097

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone (CID 110006176) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone is CC(C)(O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone?
The InChIKey is JXMXJDLUTBVGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,23)17-7-9-18(10-8-17)24-14-19(22)21-12-11-15-5-3-4-6-16(15)13-21/h3-10,23H,11-14H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone has a molecular weight of 325.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone is sourced from PubChem (CID 110006176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).