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

C22H26Cl2N2O — CID 15697358

IUPAC2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCN(CC)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H26Cl2N2O/c1-3-25(4-2)15-21-18-8-6-5-7-17(18)11-12-26(21)22(27)14-16-9-10-19(23)20(24)13-16/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3
InChIKeyKKCZBUOZNZLSHD-UHFFFAOYSA-N
MW405.37 g/mol
LogP5.00
Rot. Bonds6

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

2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 15697358) has the molecular formula C22H26Cl2N2O and a molecular weight of 405.37 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID15697358
Molecular FormulaC22H26Cl2N2O
Molecular Weight405.37 g/mol
Exact Mass404.14
IUPAC Name2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCN(CC)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H26Cl2N2O/c1-3-25(4-2)15-21-18-8-6-5-7-17(18)11-12-26(21)22(27)14-16-9-10-19(23)20(24)13-16/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3
InChIKeyKKCZBUOZNZLSHD-UHFFFAOYSA-N
XLogP5.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 15697358) is 2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCN(CC)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is KKCZBUOZNZLSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O/c1-3-25(4-2)15-21-18-8-6-5-7-17(18)11-12-26(21)22(27)14-16-9-10-19(23)20(24)13-16/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[1-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 405.37 g/mol, XLogP of 5.00, 6 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-(diethylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 15697358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).