2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride

C20H23Cl3N2O — CID 67931502

IUPAC2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride
SMILESCN(C)CC1Cc2ccccc2[C@H](C(=O)Cc2ccc(Cl)c(Cl)c2)N1.Cl
InChIInChI=1S/C20H22Cl2N2O.ClH/c1-24(2)12-15-11-14-5-3-4-6-16(14)20(23-15)19(25)10-13-7-8-17(21)18(22)9-13;/h3-9,15,20,23H,10-12H2,1-2H3;1H/t15?,20-;/m1./s1
InChIKeyQGJCNPSTGFUFQT-SCCOOGRJSA-N
MW413.78 g/mol
LogP4.34
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride (PubChem CID 67931502) has the molecular formula C20H23Cl3N2O and a molecular weight of 413.78 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride
PubChem CID67931502
Molecular FormulaC20H23Cl3N2O
Molecular Weight413.78 g/mol
Exact Mass412.09
IUPAC Name2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride
SMILESCN(C)CC1Cc2ccccc2[C@H](C(=O)Cc2ccc(Cl)c(Cl)c2)N1.Cl
InChIInChI=1S/C20H22Cl2N2O.ClH/c1-24(2)12-15-11-14-5-3-4-6-16(14)20(23-15)19(25)10-13-7-8-17(21)18(22)9-13;/h3-9,15,20,23H,10-12H2,1-2H3;1H/t15?,20-;/m1./s1
InChIKeyQGJCNPSTGFUFQT-SCCOOGRJSA-N
XLogP4.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-Dichloro-phenyl)-1-(1-pyrrolidin-1-ylmethyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
CID 14726012
2-(3,4-dichlorophenyl)-1-[(1R,3R)-3-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005472
2-(3,4-dichlorophenyl)-1-[(1R,4S)-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005475
2-(3,4-Dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride
CID 19788003
N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-2-(3,5-dimethylphenyl)acetamide
CID 21994270
N-[1''-(3,4-Dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-2-o-tolyl-acetamide
CID 44399407
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
N-(1-benzylpiperidin-4-yl)-2-(3,4-dichlorophenyl)acetamide
CID 10762119
N-[1-(3,4-Dichloro-benzyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 11143323
N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940141
2-(3,4-dichlorophenyl)-1-[(1S)-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 14726011

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride (CID 67931502) is 2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride is CN(C)CC1Cc2ccccc2[C@H](C(=O)Cc2ccc(Cl)c(Cl)c2)N1.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride?
The InChIKey is QGJCNPSTGFUFQT-SCCOOGRJSA-N. The full InChI is InChI=1S/C20H22Cl2N2O.ClH/c1-24(2)12-15-11-14-5-3-4-6-16(14)20(23-15)19(25)10-13-7-8-17(21)18(22)9-13;/h3-9,15,20,23H,10-12H2,1-2H3;1H/t15?,20-;/m1./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride has a molecular weight of 413.78 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(1R)-3-[(dimethylamino)methyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 67931502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).