1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone

C19H21NO3 — CID 110726113

IUPAC1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)COc1cccc(C)c1)C2
InChIInChI=1S/C19H21NO3/c1-14-4-3-5-18(10-14)23-13-19(21)20-9-8-15-11-17(22-2)7-6-16(15)12-20/h3-7,10-11H,8-9,12-13H2,1-2H3
InChIKeyDTNSJNWRBGNZLA-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.97
Rot. Bonds4

About 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone

1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone (PubChem CID 110726113) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
PubChem CID110726113
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)COc1cccc(C)c1)C2
InChIInChI=1S/C19H21NO3/c1-14-4-3-5-18(10-14)23-13-19(21)20-9-8-15-11-17(22-2)7-6-16(15)12-20/h3-7,10-11H,8-9,12-13H2,1-2H3
InChIKeyDTNSJNWRBGNZLA-UHFFFAOYSA-N
XLogP2.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 48867699
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112977567
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 110726069
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanone
CID 112978210
methyl 7-[[2-(3-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034795
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 7697869
(3R)-5-methoxy-1'-[2-(3-methylphenoxy)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103895

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone (CID 110726113) is 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone is COc1ccc2c(c1)CCN(C(=O)COc1cccc(C)c1)C2.
What is the InChIKey of 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone?
The InChIKey is DTNSJNWRBGNZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-4-3-5-18(10-14)23-13-19(21)20-9-8-15-11-17(22-2)7-6-16(15)12-20/h3-7,10-11H,8-9,12-13H2,1-2H3.
What are the key properties of 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone?
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone has a molecular weight of 311.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 110726113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).