[4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate

C₄₀H₅₀N₆O₂ — CID 138645146

About [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate

[4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate (PubChem CID 138645146) has the molecular formula C₄₀H₅₀N₆O₂ and a molecular weight of 646.88 g/mol. Its IUPAC name is [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate.

Molecular Properties

• Compound Name: [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate
• PubChem CID: 138645146
• Molecular Formula: C₄₀H₅₀N₆O₂
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.40
• IUPAC Name: [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate
• SMILES: CCCCc1nc2c(NC(=O)OCc3ccc(NC(C)(C)C)cc3)nc3ccccc3c2n1Cc1ccc(CNCCC2CCC2)cc1
• InChI: InChI=1S/C40H50N6O2/c1-5-6-14-35-43-36-37(46(35)26-30-17-15-29(16-18-30)25-41-24-23-28-10-9-11-28)33-12-7-8-13-34(33)42-38(36)44-39(47)48-27-31-19-21-32(22-20-31)45-40(2,3)4/h7-8,12-13,15-22,28,41,45H,5-6,9-11,14,23-27H2,1-4H3,(H,42,44,47)
• InChIKey: OCEDGCHVGFBLAM-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate?

The IUPAC name of [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate (CID 138645146) is [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate.

What is the SMILES notation for [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate?

The canonical SMILES for [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate is CCCCc1nc2c(NC(=O)OCc3ccc(NC(C)(C)C)cc3)nc3ccccc3c2n1Cc1ccc(CNCCC2CCC2)cc1.

What is the InChIKey of [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate?

The InChIKey is OCEDGCHVGFBLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O2/c1-5-6-14-35-43-36-37(46(35)26-30-17-15-29(16-18-30)25-41-24-23-28-10-9-11-28)33-12-7-8-13-34(33)42-38(36)44-39(47)48-27-31-19-21-32(22-20-31)45-40(2,3)4/h7-8,12-13,15-22,28,41,45H,5-6,9-11,14,23-27H2,1-4H3,(H,42,44,47).

What are the key properties of [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate?

[4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate has a molecular weight of 646.88 g/mol, XLogP of 9.21, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(tert-butylamino)phenyl]methyl N-[2-butyl-1-[[4-[(2-cyclobutylethylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-yl]carbamate is sourced from PubChem (CID 138645146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138645146 — identifiers, structure, computed properties (public domain)

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