N-[2-[2-[2-[[4-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C28H39N7O3 — CID 23758382

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

N-[2-[2-[2-[[4-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23758382) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23758382
• Molecular Formula: C28H39N7O3
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.31
• IUPAC Name: N-[2-[2-[2-[[4-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CCC(CC)Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccccc2)n1
• InChI: InChI=1S/C28H39N7O3/c1-3-24(4-2)32-28-34-26(33-27(35-28)31-21-22-11-7-5-8-12-22)30-16-18-38-20-19-37-17-15-29-25(36)23-13-9-6-10-14-23/h5-14,24H,3-4,15-21H2,1-2H3,(H,29,36)(H3,30,31,32,33,34,35)
• InChIKey: LJCAPTYIQINRCC-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 122.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
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-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23758382) is N-[2-[2-[2-[[4-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is CCC(CC)Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccccc2)n1.

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

The InChIKey is LJCAPTYIQINRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-3-24(4-2)32-28-34-26(33-27(35-28)31-21-22-11-7-5-8-12-22)30-16-18-38-20-19-37-17-15-29-25(36)23-13-9-6-10-14-23/h5-14,24H,3-4,15-21H2,1-2H3,(H,29,36)(H3,30,31,32,33,34,35).

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

N-[2-[2-[2-[[4-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 521.67 g/mol, XLogP of 3.96, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-(benzylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23758382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).