methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate

C27H35N7O6 — CID 23928996

About methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate

methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 23928996) has the molecular formula C27H35N7O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate
• PubChem CID: 23928996
• Molecular Formula: C27H35N7O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.26
• IUPAC Name: methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate
• SMILES: COC(=O)CNc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccc(OC)cc2)n1
• InChI: InChI=1S/C27H35N7O6/c1-37-22-10-8-20(9-11-22)18-30-26-32-25(33-27(34-26)31-19-23(35)38-2)29-13-15-40-17-16-39-14-12-28-24(36)21-6-4-3-5-7-21/h3-11H,12-19H2,1-2H3,(H,28,36)(H3,29,30,31,32,33,34)
• InChIKey: GBUIXFHBOCCDTK-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 157.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate?

The IUPAC name of methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate (CID 23928996) is methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CNc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccc(OC)cc2)n1.

What is the InChIKey of methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate?

The InChIKey is GBUIXFHBOCCDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O6/c1-37-22-10-8-20(9-11-22)18-30-26-32-25(33-27(34-26)31-19-23(35)38-2)29-13-15-40-17-16-39-14-12-28-24(36)21-6-4-3-5-7-21/h3-11H,12-19H2,1-2H3,(H,28,36)(H3,29,30,31,32,33,34).

What are the key properties of methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate?

methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 553.62 g/mol, XLogP of 1.95, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 23928996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).