1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride

C20H22Cl4N2O — CID 22168076

IUPAC1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
SMILESCN(C)CC1(C(=O)Cc2ccc(Cl)c(Cl)c2)NCCc2cc(Cl)ccc21.Cl
InChIInChI=1S/C20H21Cl3N2O.ClH/c1-25(2)12-20(16-5-4-15(21)11-14(16)7-8-24-20)19(26)10-13-3-6-17(22)18(23)9-13;/h3-6,9,11,24H,7-8,10,12H2,1-2H3;1H
InChIKeyXIDXKVDERGDLBY-UHFFFAOYSA-N
MW448.22 g/mol
LogP4.78
Rot. Bonds5

About 1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride

1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride (PubChem CID 22168076) has the molecular formula C20H22Cl4N2O and a molecular weight of 448.22 g/mol. Its IUPAC name is 1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
PubChem CID22168076
Molecular FormulaC20H22Cl4N2O
Molecular Weight448.22 g/mol
Exact Mass446.05
IUPAC Name1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
SMILESCN(C)CC1(C(=O)Cc2ccc(Cl)c(Cl)c2)NCCc2cc(Cl)ccc21.Cl
InChIInChI=1S/C20H21Cl3N2O.ClH/c1-25(2)12-20(16-5-4-15(21)11-14(16)7-8-24-20)19(26)10-13-3-6-17(22)18(23)9-13;/h3-6,9,11,24H,7-8,10,12H2,1-2H3;1H
InChIKeyXIDXKVDERGDLBY-UHFFFAOYSA-N
XLogP4.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-1-[(1R,4S)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005475
3,4-dichloro-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 137541784
3,4-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541786
2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
CID 23164173
2-(3,4-dichlorophenyl)-1-[3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
CID 45261369
2-(3,4-Dichlorophenyl)-1-[3,3-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-2-yl]ethanone;hydrochloride
CID 45264942
2-(3,4-dichlorophenyl)-1-[(1R,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005482
2-(3,4-dichlorophenyl)-1-[1-(methylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15697356
2-(3,4-dichlorophenyl)-1-[1-[[methyl(prop-2-enyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15697357
2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15697358
2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15697360
2-(3,4-dichlorophenyl)-1-[(1R,4R)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
CID 45261266

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride (CID 22168076) is 1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride is CN(C)CC1(C(=O)Cc2ccc(Cl)c(Cl)c2)NCCc2cc(Cl)ccc21.Cl.
What is the InChIKey of 1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride?
The InChIKey is XIDXKVDERGDLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O.ClH/c1-25(2)12-20(16-5-4-15(21)11-14(16)7-8-24-20)19(26)10-13-3-6-17(22)18(23)9-13;/h3-6,9,11,24H,7-8,10,12H2,1-2H3;1H.
What are the key properties of 1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride?
1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride has a molecular weight of 448.22 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 22168076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).