N-[2-[2-[2-[[4-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C27H41N7O3 — CID 23758346

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

N-[2-[2-[2-[[4-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23758346) has the molecular formula C27H41N7O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23758346
• Molecular Formula: C27H41N7O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.33
• IUPAC Name: N-[2-[2-[2-[[4-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C(NCCOCCOCCNc1nc(NC2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1
• InChI: InChI=1S/C27H41N7O3/c35-24(22-10-4-1-5-11-22)28-14-18-36-20-21-37-19-15-29-25-31-26(30-23-12-6-2-7-13-23)33-27(32-25)34-16-8-3-9-17-34/h1,4-5,10-11,23H,2-3,6-9,12-21H2,(H,28,35)(H2,29,30,31,32,33)
• InChIKey: NSSPXPVZUCSKDT-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.48
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-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23758346) is N-[2-[2-[2-[[4-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is O=C(NCCOCCOCCNc1nc(NC2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1.

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

The InChIKey is NSSPXPVZUCSKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O3/c35-24(22-10-4-1-5-11-22)28-14-18-36-20-21-37-19-15-29-25-31-26(30-23-12-6-2-7-13-23)33-27(32-25)34-16-8-3-9-17-34/h1,4-5,10-11,23H,2-3,6-9,12-21H2,(H,28,35)(H2,29,30,31,32,33).

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

N-[2-[2-[2-[[4-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 511.67 g/mol, XLogP of 3.48, 14 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-(cyclohexylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23758346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).