1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen

C27H38N6O — CID 158694764

About 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen

1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen (PubChem CID 158694764) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen
• PubChem CID: 158694764
• Molecular Formula: C27H38N6O
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.31
• IUPAC Name: 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)NCc1cccc(C)c1.[H][H].[H][H]
• InChI: InChI=1S/C27H34N6O.2H2/c1-3-4-14-23-32-24-25(21-12-5-6-13-22(21)31-26(24)28)33(23)16-8-7-15-29-27(34)30-18-20-11-9-10-19(2)17-20;;/h5-6,9-13,17H,3-4,7-8,14-16,18H2,1-2H3,(H2,28,31)(H2,29,30,34);2*1H
• InChIKey: IGUKNNZYMZPQDT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 97.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
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 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen?

The IUPAC name of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen (CID 158694764) is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen.

What is the SMILES notation for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen?

The canonical SMILES for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)NCc1cccc(C)c1.[H][H].[H][H].

What is the InChIKey of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen?

The InChIKey is IGUKNNZYMZPQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O.2H2/c1-3-4-14-23-32-24-25(21-12-5-6-13-22(21)31-26(24)28)33(23)16-8-7-15-29-27(34)30-18-20-11-9-10-19(2)17-20;;/h5-6,9-13,17H,3-4,7-8,14-16,18H2,1-2H3,(H2,28,31)(H2,29,30,34);2*1H.

What are the key properties of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen?

1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen has a molecular weight of 462.64 g/mol, XLogP of 5.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[(3-methylphenyl)methyl]urea;molecular hydrogen is sourced from PubChem (CID 158694764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).