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

C38H50N8O7 — CID 143583787

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

4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide (PubChem CID 143583787) has the molecular formula C38H50N8O7 and a molecular weight of 730.87 g/mol. Its IUPAC name is 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide
• PubChem CID: 143583787
• Molecular Formula: C38H50N8O7
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.38
• IUPAC Name: 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide
• SMILES: CCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NCCc3ccc(O)cc3)n2)cc1
• InChI: InChI=1S/C38H50N8O7/c1-2-21-50-25-26-51-23-19-40-35(49)31-10-12-32(13-11-31)43-38-45-36(41-17-16-29-8-14-33(47)15-9-29)44-37(46-38)42-20-24-53-28-27-52-22-18-39-34(48)30-6-4-3-5-7-30/h3-15,47H,2,16-28H2,1H3,(H,39,48)(H,40,49)(H3,41,42,43,44,45,46)
• InChIKey: TVFZFPVQHMSACT-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 190.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide (CID 143583787) is 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide.

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

The canonical SMILES for 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide is CCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(NCCc3ccc(O)cc3)n2)cc1.

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

The InChIKey is TVFZFPVQHMSACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O7/c1-2-21-50-25-26-51-23-19-40-35(49)31-10-12-32(13-11-31)43-38-45-36(41-17-16-29-8-14-33(47)15-9-29)44-37(46-38)42-20-24-53-28-27-52-22-18-39-34(48)30-6-4-3-5-7-30/h3-15,47H,2,16-28H2,1H3,(H,39,48)(H,40,49)(H3,41,42,43,44,45,46).

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

4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide has a molecular weight of 730.87 g/mol, XLogP of 4.02, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-N-[2-(2-propoxyethoxy)ethyl]benzamide is sourced from PubChem (CID 143583787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).