1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one

C19H22N2O — CID 109024426

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
SMILESCN(CCC(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C19H22N2O/c1-20(18-9-3-2-4-10-18)13-12-19(22)21-14-11-16-7-5-6-8-17(16)15-21/h2-10H,11-15H2,1H3
InChIKeyZXDBTBYZOBCRKJ-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.10
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one (PubChem CID 109024426) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
PubChem CID109024426
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
SMILESCN(CCC(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C19H22N2O/c1-20(18-9-3-2-4-10-18)13-12-19(22)21-14-11-16-7-5-6-8-17(16)15-21/h2-10H,11-15H2,1H3
InChIKeyZXDBTBYZOBCRKJ-UHFFFAOYSA-N
XLogP3.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-methylanilino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017255
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 113131714
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-phenylpropyl)acetamide
CID 113122234
3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide
CID 113124503
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylcyclopropane-1-carboxamide
CID 109137496
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one (CID 109024426) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one is CN(CCC(=O)N1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one?
The InChIKey is ZXDBTBYZOBCRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-20(18-9-3-2-4-10-18)13-12-19(22)21-14-11-16-7-5-6-8-17(16)15-21/h2-10H,11-15H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one has a molecular weight of 294.40 g/mol, XLogP of 3.10, 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)-3-(N-methylanilino)propan-1-one is sourced from PubChem (CID 109024426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).