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

C21H24Cl2N2O — CID 67869533

IUPAC2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone
SMILESCC(N(C)C)C1(C(=O)Cc2ccc(Cl)c(Cl)c2)NCCc2ccccc21
InChIInChI=1S/C21H24Cl2N2O/c1-14(25(2)3)21(17-7-5-4-6-16(17)10-11-24-21)20(26)13-15-8-9-18(22)19(23)12-15/h4-9,12,14,24H,10-11,13H2,1-3H3
InChIKeyBLMOWDBGYAVJAK-UHFFFAOYSA-N
MW391.34 g/mol
LogP4.10
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone (PubChem CID 67869533) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone
PubChem CID67869533
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC Name2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone
SMILESCC(N(C)C)C1(C(=O)Cc2ccc(Cl)c(Cl)c2)NCCc2ccccc21
InChIInChI=1S/C21H24Cl2N2O/c1-14(25(2)3)21(17-7-5-4-6-16(17)10-11-24-21)20(26)13-15-8-9-18(22)19(23)12-15/h4-9,12,14,24H,10-11,13H2,1-3H3
InChIKeyBLMOWDBGYAVJAK-UHFFFAOYSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.10
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
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-[(1S)-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 14726011
2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
CID 19910578
2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
CID 23164173
2-(3,4-dichlorophenyl)-1-[5-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
CID 45261274
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone (CID 67869533) is 2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone is CC(N(C)C)C1(C(=O)Cc2ccc(Cl)c(Cl)c2)NCCc2ccccc21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone?
The InChIKey is BLMOWDBGYAVJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O/c1-14(25(2)3)21(17-7-5-4-6-16(17)10-11-24-21)20(26)13-15-8-9-18(22)19(23)12-15/h4-9,12,14,24H,10-11,13H2,1-3H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone has a molecular weight of 391.34 g/mol, XLogP of 4.10, 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-[1-[1-(dimethylamino)ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 67869533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).