N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide

C28H30N2O3 — CID 42866825

IUPACN-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
SMILESCCC(=O)N1CCc2ccc(OCC(=O)Nc3cccc(C)c3)cc2C1c1cccc(C)c1
InChIInChI=1S/C28H30N2O3/c1-4-27(32)30-14-13-21-11-12-24(17-25(21)28(30)22-9-5-7-19(2)15-22)33-18-26(31)29-23-10-6-8-20(3)16-23/h5-12,15-17,28H,4,13-14,18H2,1-3H3,(H,29,31)
InChIKeyYMTNIKSEMFCTTE-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.21
Rot. Bonds6

About N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide

N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide (PubChem CID 42866825) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
PubChem CID42866825
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC NameN-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
SMILESCCC(=O)N1CCc2ccc(OCC(=O)Nc3cccc(C)c3)cc2C1c1cccc(C)c1
InChIInChI=1S/C28H30N2O3/c1-4-27(32)30-14-13-21-11-12-24(17-25(21)28(30)22-9-5-7-19(2)15-22)33-18-26(31)29-23-10-6-8-20(3)16-23/h5-12,15-17,28H,4,13-14,18H2,1-3H3,(H,29,31)
InChIKeyYMTNIKSEMFCTTE-UHFFFAOYSA-N
XLogP5.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide with MolForge

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Related Compounds

2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide
CID 92994395
N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42860651
N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42866823
2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide
CID 42860110
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 46068716
2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide
CID 93291509
N-(2-methylpropyl)-2-[[(1R)-1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93333975
N,N-diethyl-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46059231
N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46059294
N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42859953
N-(4-fluorophenyl)-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46057781
2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide
CID 93334780

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide (CID 42866825) is N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide is CCC(=O)N1CCc2ccc(OCC(=O)Nc3cccc(C)c3)cc2C1c1cccc(C)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
The InChIKey is YMTNIKSEMFCTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-4-27(32)30-14-13-21-11-12-24(17-25(21)28(30)22-9-5-7-19(2)15-22)33-18-26(31)29-23-10-6-8-20(3)16-23/h5-12,15-17,28H,4,13-14,18H2,1-3H3,(H,29,31).
What are the key properties of N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide has a molecular weight of 442.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide is sourced from PubChem (CID 42866825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).