N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C30H47N7O3 — CID 23873032

About N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23873032) has the molecular formula C30H47N7O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23873032
• Molecular Formula: C30H47N7O3
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.37
• IUPAC Name: N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CN(c1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCC2CCCCC2)n1)C1CCCCC1
• InChI: InChI=1S/C30H47N7O3/c1-37(26-15-9-4-10-16-26)30-35-28(34-29(36-30)33-23-24-11-5-2-6-12-24)32-18-20-40-22-21-39-19-17-31-27(38)25-13-7-3-8-14-25/h3,7-8,13-14,24,26H,2,4-6,9-12,15-23H2,1H3,(H,31,38)(H2,32,33,34,35,36)
• InChIKey: IQKULTFUOCUZHY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	4.51
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-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23873032) is N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is CN(c1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCC2CCCCC2)n1)C1CCCCC1.

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

The InChIKey is IQKULTFUOCUZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N7O3/c1-37(26-15-9-4-10-16-26)30-35-28(34-29(36-30)33-23-24-11-5-2-6-12-24)32-18-20-40-22-21-39-19-17-31-27(38)25-13-7-3-8-14-25/h3,7-8,13-14,24,26H,2,4-6,9-12,15-23H2,1H3,(H,31,38)(H2,32,33,34,35,36).

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

N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 553.75 g/mol, XLogP of 4.51, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[6-(cyclohexylmethylamino)-4-[cyclohexyl(methyl)amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23873032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).