2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide

C30H33N3O4 — CID 155945851

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide (PubChem CID 155945851) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide
• PubChem CID: 155945851
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide
• SMILES: CC(=O)N1CCc2ccccc2C1CC(=O)NCCc1ccc(OCC(=O)Nc2cccc(C)c2)cc1
• InChI: InChI=1S/C30H33N3O4/c1-21-6-5-8-25(18-21)32-30(36)20-37-26-12-10-23(11-13-26)14-16-31-29(35)19-28-27-9-4-3-7-24(27)15-17-33(28)22(2)34/h3-13,18,28H,14-17,19-20H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: AGRACIVENMSJID-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide?

The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide (CID 155945851) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide.

What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide?

The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)NCCc1ccc(OCC(=O)Nc2cccc(C)c2)cc1.

What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide?

The InChIKey is AGRACIVENMSJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-21-6-5-8-25(18-21)32-30(36)20-37-26-12-10-23(11-13-26)14-16-31-29(35)19-28-27-9-4-3-7-24(27)15-17-33(28)22(2)34/h3-13,18,28H,14-17,19-20H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide?

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide has a molecular weight of 499.61 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 155945851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).