3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide

C23H26Cl2N2O2 — CID 42710680

IUPAC3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(=O)N1CCc2ccccc2C1C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2N2O2/c1-15(2)13-26(23(29)18-8-9-20(24)21(25)12-18)14-22(28)27-11-10-17-6-4-5-7-19(17)16(27)3/h4-9,12,15-16H,10-11,13-14H2,1-3H3
InChIKeyKKJYQCJUWJWZPK-UHFFFAOYSA-N
MW433.38 g/mol
LogP5.24
Rot. Bonds5

About 3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide

3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 42710680) has the molecular formula C23H26Cl2N2O2 and a molecular weight of 433.38 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide
PubChem CID42710680
Molecular FormulaC23H26Cl2N2O2
Molecular Weight433.38 g/mol
Exact Mass432.14
IUPAC Name3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(=O)N1CCc2ccccc2C1C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2N2O2/c1-15(2)13-26(23(29)18-8-9-20(24)21(25)12-18)14-22(28)27-11-10-17-6-4-5-7-19(17)16(27)3/h4-9,12,15-16H,10-11,13-14H2,1-3H3
InChIKeyKKJYQCJUWJWZPK-UHFFFAOYSA-N
XLogP5.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide
CID 42725296
3-cyclohexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
CID 42710039
3-(3-bromophenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
CID 42710043
3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4000333
2-chloro-N-methyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
CID 42710518
N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42725293
3-(2,4-dimethoxyphenyl)-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methylpropyl)urea
CID 42710044
2,2-dichloro-N-hexyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 42710873
N-methyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,2-diphenylacetamide
CID 42710532
N-(2-methoxyethyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]propanamide
CID 42710571
2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121278960
N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylpentanamide
CID 42710688

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 42710680) is 3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N1CCc2ccccc2C1C)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is KKJYQCJUWJWZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2/c1-15(2)13-26(23(29)18-8-9-20(24)21(25)12-18)14-22(28)27-11-10-17-6-4-5-7-19(17)16(27)3/h4-9,12,15-16H,10-11,13-14H2,1-3H3.
What are the key properties of 3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide?
3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 433.38 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42710680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).