1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C27H42N6O2 — CID 123998715

About 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 123998715) has the molecular formula C27H42N6O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea
• PubChem CID: 123998715
• Molecular Formula: C27H42N6O2
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.34
• IUPAC Name: 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1OCCCCNC(=O)NC(C)(C)CC(C)(C)C
• InChI: InChI=1S/C27H42N6O2/c1-7-8-15-21-31-22-23(19-13-9-10-14-20(19)30-24(22)28)33(21)35-17-12-11-16-29-25(34)32-27(5,6)18-26(2,3)4/h9-10,13-14H,7-8,11-12,15-18H2,1-6H3,(H2,28,30)(H2,29,32,34)
• InChIKey: WKVXGDZUFDOQNQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea?

The IUPAC name of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 123998715) is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

What is the SMILES notation for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea?

The canonical SMILES for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea is CCCCc1nc2c(N)nc3ccccc3c2n1OCCCCNC(=O)NC(C)(C)CC(C)(C)C.

What is the InChIKey of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea?

The InChIKey is WKVXGDZUFDOQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O2/c1-7-8-15-21-31-22-23(19-13-9-10-14-20(19)30-24(22)28)33(21)35-17-12-11-16-29-25(34)32-27(5,6)18-26(2,3)4/h9-10,13-14H,7-8,11-12,15-18H2,1-6H3,(H2,28,30)(H2,29,32,34).

What are the key properties of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea?

1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 482.67 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 123998715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).