N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

C28H40N8O3 — CID 23900750

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (PubChem CID 23900750) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• PubChem CID: 23900750
• Molecular Formula: C28H40N8O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.32
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• SMILES: CC(C)Nc1nc(NCCc2ccccc2)nc(NCc2ccc(C(=O)NCCOCCOCCN)cc2)n1
• InChI: InChI=1S/C28H40N8O3/c1-21(2)33-28-35-26(31-14-12-22-6-4-3-5-7-22)34-27(36-28)32-20-23-8-10-24(11-9-23)25(37)30-15-17-39-19-18-38-16-13-29/h3-11,21H,12-20,29H2,1-2H3,(H,30,37)(H3,31,32,33,34,35,36)
• InChIKey: GBCJJIBOQNWYKQ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
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-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (CID 23900750) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is CC(C)Nc1nc(NCCc2ccccc2)nc(NCc2ccc(C(=O)NCCOCCOCCN)cc2)n1.

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

The InChIKey is GBCJJIBOQNWYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O3/c1-21(2)33-28-35-26(31-14-12-22-6-4-3-5-7-22)34-27(36-28)32-20-23-8-10-24(11-9-23)25(37)30-15-17-39-19-18-38-16-13-29/h3-11,21H,12-20,29H2,1-2H3,(H,30,37)(H3,31,32,33,34,35,36).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide has a molecular weight of 536.68 g/mol, XLogP of 2.68, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(2-phenylethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 23900750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).