N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide

C20H22Cl2N2O — CID 10110109

IUPACN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccccc1C1CN(C)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C20H22Cl2N2O/c1-12(2)20(25)23-19-7-5-4-6-14(19)16-10-24(3)11-17-15(16)8-13(21)9-18(17)22/h4-9,12,16H,10-11H2,1-3H3,(H,23,25)
InChIKeyDJPFXNUZCUMRGR-UHFFFAOYSA-N
MW377.32 g/mol
LogP5.17
Rot. Bonds3

About N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide

N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide (PubChem CID 10110109) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.32 g/mol. Its IUPAC name is N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide
PubChem CID10110109
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.32 g/mol
Exact Mass376.11
IUPAC NameN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccccc1C1CN(C)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C20H22Cl2N2O/c1-12(2)20(25)23-19-7-5-4-6-14(19)16-10-24(3)11-17-15(16)8-13(21)9-18(17)22/h4-9,12,16H,10-11H2,1-3H3,(H,23,25)
InChIKeyDJPFXNUZCUMRGR-UHFFFAOYSA-N
XLogP5.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide?
The IUPAC name of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide (CID 10110109) is N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccccc1C1CN(C)Cc2c(Cl)cc(Cl)cc21.
What is the InChIKey of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide?
The InChIKey is DJPFXNUZCUMRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O/c1-12(2)20(25)23-19-7-5-4-6-14(19)16-10-24(3)11-17-15(16)8-13(21)9-18(17)22/h4-9,12,16H,10-11H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide?
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide has a molecular weight of 377.32 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 10110109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).