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

C20H24N2O — CID 108998886

IUPAC2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCN(CC(=O)N1CCc2ccccc2C1)Cc1ccccc1
InChIInChI=1S/C20H24N2O/c1-2-21(14-17-8-4-3-5-9-17)16-20(23)22-13-12-18-10-6-7-11-19(18)15-22/h3-11H,2,12-16H2,1H3
InChIKeyKCOXHGQQFJWCIN-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.09
Rot. Bonds5

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

2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 108998886) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID108998886
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCN(CC(=O)N1CCc2ccccc2C1)Cc1ccccc1
InChIInChI=1S/C20H24N2O/c1-2-21(14-17-8-4-3-5-9-17)16-20(23)22-13-12-18-10-6-7-11-19(18)15-22/h3-11H,2,12-16H2,1H3
InChIKeyKCOXHGQQFJWCIN-UHFFFAOYSA-N
XLogP3.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide
CID 108946045
N-benzyl-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108988971
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 60689034
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid
CID 141118832
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79269740
3-[benzyl-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanamide
CID 18142694

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 108998886) is 2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCN(CC(=O)N1CCc2ccccc2C1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is KCOXHGQQFJWCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-2-21(14-17-8-4-3-5-9-17)16-20(23)22-13-12-18-10-6-7-11-19(18)15-22/h3-11H,2,12-16H2,1H3.
What are the key properties of 2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 308.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 108998886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).