2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H25ClN2O3 — CID 26512469

IUPAC2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(C)Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C21H25ClN2O3/c1-23(12-15-5-4-6-18(22)9-15)14-21(25)24-8-7-16-10-19(26-2)20(27-3)11-17(16)13-24/h4-6,9-11H,7-8,12-14H2,1-3H3
InChIKeyGLSBEASHNXMUOF-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.37
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 26512469) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID26512469
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(C)Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C21H25ClN2O3/c1-23(12-15-5-4-6-18(22)9-15)14-21(25)24-8-7-16-10-19(26-2)20(27-3)11-17(16)13-24/h4-6,9-11H,7-8,12-14H2,1-3H3
InChIKeyGLSBEASHNXMUOF-UHFFFAOYSA-N
XLogP3.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]acetamide
CID 38131317
N-(3-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108951413
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone
CID 32544513
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605437
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide
CID 113167332
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone
CID 27126970
2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817464
N-[2-(3-chlorophenyl)-2-methylpropyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60604540
N-(2,6-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetamide
CID 27132373
1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 26512469) is 2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)CN(C)Cc1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is GLSBEASHNXMUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-23(12-15-5-4-6-18(22)9-15)14-21(25)24-8-7-16-10-19(26-2)20(27-3)11-17(16)13-24/h4-6,9-11H,7-8,12-14H2,1-3H3.
What are the key properties of 2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 388.90 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 26512469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).