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

C24H24N2O — CID 8005837

IUPAC2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CNC(c1ccccc1)c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24N2O/c27-23(26-16-15-19-9-7-8-14-22(19)18-26)17-25-24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,24-25H,15-18H2
InChIKeyMXPZJSVEERAKPK-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.95
Rot. Bonds5

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

2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 8005837) has the molecular formula C24H24N2O and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID8005837
Molecular FormulaC24H24N2O
Molecular Weight356.47 g/mol
Exact Mass356.19
IUPAC Name2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CNC(c1ccccc1)c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24N2O/c27-23(26-16-15-19-9-7-8-14-22(19)18-26)17-25-24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,24-25H,15-18H2
InChIKeyMXPZJSVEERAKPK-UHFFFAOYSA-N
XLogP3.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]ethanone
CID 86908876
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
N-benzhydryl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108508045
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598297
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfinyl-2-phenylacetic acid
CID 123119159
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 8005837) is 2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CNC(c1ccccc1)c1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is MXPZJSVEERAKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O/c27-23(26-16-15-19-9-7-8-14-22(19)18-26)17-25-24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,24-25H,15-18H2.
What are the key properties of 2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 356.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 8005837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).