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

C32H39N7O5 — CID 23758354

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

N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23758354) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23758354
• Molecular Formula: C32H39N7O5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.30
• IUPAC Name: N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C(NCCOCCOCCNc1nc(NCCc2ccccc2)nc(NCCc2ccc(O)c(O)c2)n1)c1ccccc1
• InChI: InChI=1S/C32H39N7O5/c40-27-12-11-25(23-28(27)41)14-16-35-31-37-30(34-15-13-24-7-3-1-4-8-24)38-32(39-31)36-18-20-44-22-21-43-19-17-33-29(42)26-9-5-2-6-10-26/h1-12,23,40-41H,13-22H2,(H,33,42)(H3,34,35,36,37,38,39)
• InChIKey: WGQLNCITFPNSAA-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 162.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23758354) is N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is O=C(NCCOCCOCCNc1nc(NCCc2ccccc2)nc(NCCc2ccc(O)c(O)c2)n1)c1ccccc1.

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

The InChIKey is WGQLNCITFPNSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O5/c40-27-12-11-25(23-28(27)41)14-16-35-31-37-30(34-15-13-24-7-3-1-4-8-24)38-32(39-31)36-18-20-44-22-21-43-19-17-33-29(42)26-9-5-2-6-10-26/h1-12,23,40-41H,13-22H2,(H,33,42)(H3,34,35,36,37,38,39).

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

N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 601.71 g/mol, XLogP of 3.47, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23758354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).