N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

C31H38N2O2 — CID 42849841

IUPACN-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
SMILESCc1ccccc1CN1CCc2ccc(OC(C)C(=O)NCCC(C)C)cc2C1c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-22(2)16-18-32-31(34)24(4)35-28-15-14-25-17-19-33(21-27-13-9-8-10-23(27)3)30(29(25)20-28)26-11-6-5-7-12-26/h5-15,20,22,24,30H,16-19,21H2,1-4H3,(H,32,34)
InChIKeyXLSFNHRPJVBXHE-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.07
Rot. Bonds9

About N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (PubChem CID 42849841) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
PubChem CID42849841
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC NameN-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
SMILESCc1ccccc1CN1CCc2ccc(OC(C)C(=O)NCCC(C)C)cc2C1c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-22(2)16-18-32-31(34)24(4)35-28-15-14-25-17-19-33(21-27-13-9-8-10-23(27)3)30(29(25)20-28)26-11-6-5-7-12-26/h5-15,20,22,24,30H,16-19,21H2,1-4H3,(H,32,34)
InChIKeyXLSFNHRPJVBXHE-UHFFFAOYSA-N
XLogP6.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985264
(2R)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985263
(2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984366
(2S)-2-[[(1S)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)propanamide
CID 92985371
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide
CID 93336889
N-(2-methoxyethyl)-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849833
(2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984884
N-[(4-fluorophenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 46041821
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-phenylpropanamide
CID 42859686
(2R)-N-[(3-methylphenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335966
2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 42849811
(2R)-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)butanamide
CID 93291817

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The IUPAC name of N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (CID 42849841) is N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The canonical SMILES for N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is Cc1ccccc1CN1CCc2ccc(OC(C)C(=O)NCCC(C)C)cc2C1c1ccccc1.
What is the InChIKey of N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The InChIKey is XLSFNHRPJVBXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-22(2)16-18-32-31(34)24(4)35-28-15-14-25-17-19-33(21-27-13-9-8-10-23(27)3)30(29(25)20-28)26-11-6-5-7-12-26/h5-15,20,22,24,30H,16-19,21H2,1-4H3,(H,32,34).
What are the key properties of N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide has a molecular weight of 470.66 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is sourced from PubChem (CID 42849841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).