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

C21H24Cl2N2O — CID 10178516

IUPACN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C(C)(C)C)cc2)C1
InChIInChI=1S/C21H24Cl2N2O/c1-21(2,3)20(26)24-15-7-5-13(6-8-15)17-11-25(4)12-18-16(17)9-14(22)10-19(18)23/h5-10,17H,11-12H2,1-4H3,(H,24,26)
InChIKeyKVKHCCXAFAEQAA-UHFFFAOYSA-N
MW391.34 g/mol
LogP5.56
Rot. Bonds2

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

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide (PubChem CID 10178516) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
PubChem CID10178516
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC NameN-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C(C)(C)C)cc2)C1
InChIInChI=1S/C21H24Cl2N2O/c1-21(2,3)20(26)24-15-7-5-13(6-8-15)17-11-25(4)12-18-16(17)9-14(22)10-19(18)23/h5-10,17H,11-12H2,1-4H3,(H,24,26)
InChIKeyKVKHCCXAFAEQAA-UHFFFAOYSA-N
XLogP5.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide (CID 10178516) is N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)C(C)(C)C)cc2)C1.
What is the InChIKey of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is KVKHCCXAFAEQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O/c1-21(2,3)20(26)24-15-7-5-13(6-8-15)17-11-25(4)12-18-16(17)9-14(22)10-19(18)23/h5-10,17H,11-12H2,1-4H3,(H,24,26).
What are the key properties of N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide?
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 391.34 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 10178516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).