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

C29H32N2O3 — CID 42860651

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

N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide (PubChem CID 42860651) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide.

Molecular Properties

• Compound Name: N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
• PubChem CID: 42860651
• Molecular Formula: C29H32N2O3
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.24
• IUPAC Name: N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
• SMILES: CCC(=O)N1CCc2ccc(OCC(=O)NCc3cccc(C)c3)cc2C1c1cccc(C)c1
• InChI: InChI=1S/C29H32N2O3/c1-4-28(33)31-14-13-23-11-12-25(17-26(23)29(31)24-10-6-8-21(3)16-24)34-19-27(32)30-18-22-9-5-7-20(2)15-22/h5-12,15-17,29H,4,13-14,18-19H2,1-3H3,(H,30,32)
• InChIKey: JQHAMSNDQCFKBP-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?

The IUPAC name of N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide (CID 42860651) is N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide.

What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?

The canonical SMILES for N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide is CCC(=O)N1CCc2ccc(OCC(=O)NCc3cccc(C)c3)cc2C1c1cccc(C)c1.

What is the InChIKey of N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?

The InChIKey is JQHAMSNDQCFKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-4-28(33)31-14-13-23-11-12-25(17-26(23)29(31)24-10-6-8-21(3)16-24)34-19-27(32)30-18-22-9-5-7-20(2)15-22/h5-12,15-17,29H,4,13-14,18-19H2,1-3H3,(H,30,32).

What are the key properties of N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?

N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide has a molecular weight of 456.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide is sourced from PubChem (CID 42860651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).