2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H25NO2 — CID 112977567

IUPAC2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)(C)c1cccc(OCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H25NO2/c1-21(2,3)18-9-6-10-19(13-18)24-15-20(23)22-12-11-16-7-4-5-8-17(16)14-22/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyMLONKDAXUWATFP-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.95
Rot. Bonds3

About 2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 112977567) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID112977567
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)(C)c1cccc(OCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H25NO2/c1-21(2,3)18-9-6-10-19(13-18)24-15-20(23)22-12-11-16-7-4-5-8-17(16)14-22/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyMLONKDAXUWATFP-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
CID 110006176
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 7697869
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
CID 110726113
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 7894206
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4639417
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8597978

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 112977567) is 2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(C)(C)c1cccc(OCC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is MLONKDAXUWATFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(2,3)18-9-6-10-19(13-18)24-15-20(23)22-12-11-16-7-4-5-8-17(16)14-22/h4-10,13H,11-12,14-15H2,1-3H3.
What are the key properties of 2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 323.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 112977567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).