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

C34H47N5O — CID 138645094

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

N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide (PubChem CID 138645094) has the molecular formula C34H47N5O and a molecular weight of 541.78 g/mol. Its IUPAC name is N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide.

Molecular Properties

• Compound Name: N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide
• PubChem CID: 138645094
• Molecular Formula: C34H47N5O
• Molecular Weight: 541.78 g/mol
• Exact Mass: 541.38
• IUPAC Name: N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide
• SMILES: CCCCCCCC(=O)NCc1ccc(Cn2c(CCCC)nc3c(NC(C)(C)C)nc4ccccc4c32)cc1
• InChI: InChI=1S/C34H47N5O/c1-6-8-10-11-12-18-30(40)35-23-25-19-21-26(22-20-25)24-39-29(17-9-7-2)37-31-32(39)27-15-13-14-16-28(27)36-33(31)38-34(3,4)5/h13-16,19-22H,6-12,17-18,23-24H2,1-5H3,(H,35,40)(H,36,38)
• InChIKey: VUYOXYKVPKZVAX-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.78
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
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 N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide?

The IUPAC name of N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide (CID 138645094) is N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide.

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

The canonical SMILES for N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide is CCCCCCCC(=O)NCc1ccc(Cn2c(CCCC)nc3c(NC(C)(C)C)nc4ccccc4c32)cc1.

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

The InChIKey is VUYOXYKVPKZVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O/c1-6-8-10-11-12-18-30(40)35-23-25-19-21-26(22-20-25)24-39-29(17-9-7-2)37-31-32(39)27-15-13-14-16-28(27)36-33(31)38-34(3,4)5/h13-16,19-22H,6-12,17-18,23-24H2,1-5H3,(H,35,40)(H,36,38).

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

N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide has a molecular weight of 541.78 g/mol, XLogP of 8.16, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide is sourced from PubChem (CID 138645094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).