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

C20H23Cl3N2O — CID 23164173

IUPAC2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCN(C)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C20H22Cl2N2O.ClH/c1-23(2)13-19-16-6-4-3-5-15(16)9-10-24(19)20(25)12-14-7-8-17(21)18(22)11-14;/h3-8,11,19H,9-10,12-13H2,1-2H3;1H
InChIKeySIHHVUFNIGZGBX-UHFFFAOYSA-N
MW413.78 g/mol
LogP4.65
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (PubChem CID 23164173) has the molecular formula C20H23Cl3N2O and a molecular weight of 413.78 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
PubChem CID23164173
Molecular FormulaC20H23Cl3N2O
Molecular Weight413.78 g/mol
Exact Mass412.09
IUPAC Name2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
SMILESCN(C)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C20H22Cl2N2O.ClH/c1-23(2)13-19-16-6-4-3-5-15(16)9-10-24(19)20(25)12-14-7-8-17(21)18(22)11-14;/h3-8,11,19H,9-10,12-13H2,1-2H3;1H
InChIKeySIHHVUFNIGZGBX-UHFFFAOYSA-N
XLogP4.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

U-47700
CID 71719125
rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
Lpk-26
CID 10043746
BRL 52537 hydrochloride
CID 11315337
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10342393
2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 4545429
2-(3,4-Dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone
CID 5244802
2-(3,4-dichlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 6603740
(-)-U-50488 Hydrochloride
CID 9931141

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride (CID 23164173) is 2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is CN(C)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
The InChIKey is SIHHVUFNIGZGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O.ClH/c1-23(2)13-19-16-6-4-3-5-15(16)9-10-24(19)20(25)12-14-7-8-17(21)18(22)11-14;/h3-8,11,19H,9-10,12-13H2,1-2H3;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride has a molecular weight of 413.78 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 23164173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).