N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C32H47N7O4 — CID 23928989

About N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23928989) has the molecular formula C32H47N7O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23928989
• Molecular Formula: C32H47N7O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.37
• IUPAC Name: N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CCCCCCCCNc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccc(OC)cc2)n1
• InChI: InChI=1S/C32H47N7O4/c1-3-4-5-6-7-11-18-34-30-37-31(39-32(38-30)36-25-26-14-16-28(41-2)17-15-26)35-20-22-43-24-23-42-21-19-33-29(40)27-12-9-8-10-13-27/h8-10,12-17H,3-7,11,18-25H2,1-2H3,(H,33,40)(H3,34,35,36,37,38,39)
• InChIKey: WKROXPLIIAIKJV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 131.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23928989) is N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is CCCCCCCCNc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccc(OC)cc2)n1.

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

The InChIKey is WKROXPLIIAIKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N7O4/c1-3-4-5-6-7-11-18-34-30-37-31(39-32(38-30)36-25-26-14-16-28(41-2)17-15-26)35-20-22-43-24-23-42-21-19-33-29(40)27-12-9-8-10-13-27/h8-10,12-17H,3-7,11,18-25H2,1-2H3,(H,33,40)(H3,34,35,36,37,38,39).

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

N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 593.77 g/mol, XLogP of 5.14, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-[(4-methoxyphenyl)methylamino]-6-(octylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23928989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).