benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid

C26H30N4O3 — CID 135185216

About benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid

benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid (PubChem CID 135185216) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid
• PubChem CID: 135185216
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid
• SMILES: CCCCc1nc2cnc3ccccc3c2n1OCCCCN(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H30N4O3/c1-2-3-15-24-28-23-18-27-22-14-8-7-13-21(22)25(23)30(24)33-17-10-9-16-29(26(31)32)19-20-11-5-4-6-12-20/h4-8,11-14,18H,2-3,9-10,15-17,19H2,1H3,(H,31,32)
• InChIKey: VBUBKAUXRJCQBX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid?

The IUPAC name of benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid (CID 135185216) is benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid.

What is the SMILES notation for benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid?

The canonical SMILES for benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid is CCCCc1nc2cnc3ccccc3c2n1OCCCCN(Cc1ccccc1)C(=O)O.

What is the InChIKey of benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid?

The InChIKey is VBUBKAUXRJCQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-2-3-15-24-28-23-18-27-22-14-8-7-13-21(22)25(23)30(24)33-17-10-9-16-29(26(31)32)19-20-11-5-4-6-12-20/h4-8,11-14,18H,2-3,9-10,15-17,19H2,1H3,(H,31,32).

What are the key properties of benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid?

benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid has a molecular weight of 446.55 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid is sourced from PubChem (CID 135185216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).