2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid

C31H42N4O5 — CID 68813452

About 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid

2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid (PubChem CID 68813452) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 68813452
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid
• SMILES: CCCCCCCn1nc(NCCCCc2cccc(OC(C)(C)C(=O)O)c2)c(=O)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C31H42N4O5/c1-4-5-6-7-13-21-35-30(39)34(23-25-16-9-8-10-17-25)28(36)27(33-35)32-20-12-11-15-24-18-14-19-26(22-24)40-31(2,3)29(37)38/h8-10,14,16-19,22H,4-7,11-13,15,20-21,23H2,1-3H3,(H,32,33)(H,37,38)
• InChIKey: VJLYKVARVIHWOX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid (CID 68813452) is 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid is CCCCCCCn1nc(NCCCCc2cccc(OC(C)(C)C(=O)O)c2)c(=O)n(Cc2ccccc2)c1=O.

What is the InChIKey of 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is VJLYKVARVIHWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-4-5-6-7-13-21-35-30(39)34(23-25-16-9-8-10-17-25)28(36)27(33-35)32-20-12-11-15-24-18-14-19-26(22-24)40-31(2,3)29(37)38/h8-10,14,16-19,22H,4-7,11-13,15,20-21,23H2,1-3H3,(H,32,33)(H,37,38).

What are the key properties of 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid?

2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 550.70 g/mol, XLogP of 5.10, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 68813452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).