1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone

C19H20F2N2O — CID 55869772

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone
SMILESCCN(CC(=O)N1CCc2ccccc2C1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O/c1-2-22(16-7-8-17(20)18(21)11-16)13-19(24)23-10-9-14-5-3-4-6-15(14)12-23/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyKKGGGGHAQZMQDL-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.38
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone (PubChem CID 55869772) has the molecular formula C19H20F2N2O and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone
PubChem CID55869772
Molecular FormulaC19H20F2N2O
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone
SMILESCCN(CC(=O)N1CCc2ccccc2C1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O/c1-2-22(16-7-8-17(20)18(21)11-16)13-19(24)23-10-9-14-5-3-4-6-15(14)12-23/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyKKGGGGHAQZMQDL-UHFFFAOYSA-N
XLogP3.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)acetamide
CID 113168278
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
N-(4-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113172957
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone (CID 55869772) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone is CCN(CC(=O)N1CCc2ccccc2C1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone?
The InChIKey is KKGGGGHAQZMQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O/c1-2-22(16-7-8-17(20)18(21)11-16)13-19(24)23-10-9-14-5-3-4-6-15(14)12-23/h3-8,11H,2,9-10,12-13H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone has a molecular weight of 330.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(N-ethyl-3,4-difluoroanilino)ethanone is sourced from PubChem (CID 55869772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).