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

C30H40N4O5 — CID 68809827

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

2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 68809827) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 68809827
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: 2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid
• SMILES: CCCCCCCn1c(=O)c(NCCCc2cccc(OC(C)(C)C(=O)O)c2)nn(Cc2ccccc2)c1=O
• InChI: InChI=1S/C30H40N4O5/c1-4-5-6-7-11-20-33-27(35)26(32-34(29(33)38)22-24-14-9-8-10-15-24)31-19-13-17-23-16-12-18-25(21-23)39-30(2,3)28(36)37/h8-10,12,14-16,18,21H,4-7,11,13,17,19-20,22H2,1-3H3,(H,31,32)(H,36,37)
• InChIKey: RBRABPRLQYBPTD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.71
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-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid (CID 68809827) is 2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid is CCCCCCCn1c(=O)c(NCCCc2cccc(OC(C)(C)C(=O)O)c2)nn(Cc2ccccc2)c1=O.

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

The InChIKey is RBRABPRLQYBPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-4-5-6-7-11-20-33-27(35)26(32-34(29(33)38)22-24-14-9-8-10-15-24)31-19-13-17-23-16-12-18-25(21-23)39-30(2,3)28(36)37/h8-10,12,14-16,18,21H,4-7,11,13,17,19-20,22H2,1-3H3,(H,31,32)(H,36,37).

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

2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 536.67 g/mol, XLogP of 4.71, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 68809827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).