2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C25H26N2O — CID 27071730

IUPAC2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCN(CC(=O)N1CCc2ccccc2C1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O/c1-26(19-24(28)27-17-16-20-10-8-9-15-23(20)18-27)25(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,25H,16-19H2,1H3
InChIKeyYPAGSLMXHCVXTR-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.29
Rot. Bonds5

About 2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 27071730) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID27071730
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCN(CC(=O)N1CCc2ccccc2C1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O/c1-26(19-24(28)27-17-16-20-10-8-9-15-23(20)18-27)25(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,25H,16-19H2,1H3
InChIKeyYPAGSLMXHCVXTR-UHFFFAOYSA-N
XLogP4.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethanone
CID 115637892
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
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-hydroxyethanone
CID 16769566
6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid
CID 141118832
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)acetamide
CID 113169787

Frequently Asked Questions

What is the IUPAC name of 2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 27071730) is 2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CN(CC(=O)N1CCc2ccccc2C1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is YPAGSLMXHCVXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O/c1-26(19-24(28)27-17-16-20-10-8-9-15-23(20)18-27)25(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-15,25H,16-19H2,1H3.
What are the key properties of 2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 370.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 27071730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).