N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C33H39N7O3 — CID 23984629

About N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23984629) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23984629
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: Cc1ccc(CNc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(N3CCc4ccccc4C3)n2)cc1
• InChI: InChI=1S/C33H39N7O3/c1-25-11-13-26(14-12-25)23-36-32-37-31(38-33(39-32)40-18-15-27-7-5-6-10-29(27)24-40)35-17-20-43-22-21-42-19-16-34-30(41)28-8-3-2-4-9-28/h2-14H,15-24H2,1H3,(H,34,41)(H2,35,36,37,38,39)
• InChIKey: SBLWREVJJWCHEC-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23984629) is N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is Cc1ccc(CNc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(N3CCc4ccccc4C3)n2)cc1.

What is the InChIKey of N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is SBLWREVJJWCHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-25-11-13-26(14-12-25)23-36-32-37-31(38-33(39-32)40-18-15-27-7-5-6-10-29(27)24-40)35-17-20-43-22-21-42-19-16-34-30(41)28-8-3-2-4-9-28/h2-14H,15-24H2,1H3,(H,34,41)(H2,35,36,37,38,39).

What are the key properties of N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 581.72 g/mol, XLogP of 4.23, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23984629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).