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

C32H40N8O4 — CID 23956690

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23956690) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23956690
• Molecular Formula: C32H40N8O4
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.32
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: COc1ccc(CNc2nc(NCCc3ccccc3)nc(Nc3ccc(C(=O)NCCOCCOCCN)cc3)n2)cc1
• InChI: InChI=1S/C32H40N8O4/c1-42-28-13-7-25(8-14-28)23-36-31-38-30(35-17-15-24-5-3-2-4-6-24)39-32(40-31)37-27-11-9-26(10-12-27)29(41)34-18-20-44-22-21-43-19-16-33/h2-14H,15-23,33H2,1H3,(H,34,41)(H3,35,36,37,38,39,40)
• InChIKey: JKIIWVSRTXTIPI-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 157.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23956690) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide is COc1ccc(CNc2nc(NCCc3ccccc3)nc(Nc3ccc(C(=O)NCCOCCOCCN)cc3)n2)cc1.

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

The InChIKey is JKIIWVSRTXTIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-42-28-13-7-25(8-14-28)23-36-31-38-30(35-17-15-24-5-3-2-4-6-24)39-32(40-31)37-27-11-9-26(10-12-27)29(41)34-18-20-44-22-21-43-19-16-33/h2-14H,15-23,33H2,1H3,(H,34,41)(H3,35,36,37,38,39,40).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 600.72 g/mol, XLogP of 3.61, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[(4-methoxyphenyl)methylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23956690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).