2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine

C25H30N6 — CID 177290926

IUPAC2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1C/C=C/CNC(C)c1cccnc1
InChIInChI=1S/C25H30N6/c1-3-4-13-22-30-23-24(20-11-5-6-12-21(20)29-25(23)26)31(22)16-8-7-15-28-18(2)19-10-9-14-27-17-19/h5-12,14,17-18,28H,3-4,13,15-16H2,1-2H3,(H2,26,29)/b8-7+
InChIKeyWSTAJVTWUYHTQR-BQYQJAHWSA-N
MW414.56 g/mol
LogP4.81
Rot. Bonds9

About 2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine

2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 177290926) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine
PubChem CID177290926
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1C/C=C/CNC(C)c1cccnc1
InChIInChI=1S/C25H30N6/c1-3-4-13-22-30-23-24(20-11-5-6-12-21(20)29-25(23)26)31(22)16-8-7-15-28-18(2)19-10-9-14-27-17-19/h5-12,14,17-18,28H,3-4,13,15-16H2,1-2H3,(H2,26,29)/b8-7+
InChIKeyWSTAJVTWUYHTQR-BQYQJAHWSA-N
XLogP4.81
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-(pyridin-3-ylmethyl)imidazo[4,5-c]quinolin-4-amine
CID 177376197
1-[(E)-4-(1-adamantylmethylamino)but-2-enyl]-2-butylimidazo[4,5-c]quinolin-4-amine
CID 177290907
1-(2-methylpropyl)-2-pentylimidazo[4,5-c]quinolin-4-amine
CID 11185992
2-heptyl-1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
CID 11739260
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
1-[(E)-4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)but-2-enyl]piperazin-2-one
CID 169260485
2-butyl-1-[(3-phenoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 164926465
1-(2-methylpropyl)-2-propylimidazo[4,5-c]quinolin-4-amine
CID 11150246
2-butyl-1-(furan-3-ylmethyl)imidazo[4,5-c]quinolin-4-amine
CID 177376202
3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropane-1-thiol
CID 166933556
2-butyl-1-(2,2-dimethylpentyl)imidazo[4,5-c]quinolin-4-amine
CID 170078321

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine (CID 177290926) is 2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(N)nc3ccccc3c2n1C/C=C/CNC(C)c1cccnc1.
What is the InChIKey of 2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine?
The InChIKey is WSTAJVTWUYHTQR-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H30N6/c1-3-4-13-22-30-23-24(20-11-5-6-12-21(20)29-25(23)26)31(22)16-8-7-15-28-18(2)19-10-9-14-27-17-19/h5-12,14,17-18,28H,3-4,13,15-16H2,1-2H3,(H2,26,29)/b8-7+.
What are the key properties of 2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine?
2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 414.56 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[(E)-4-(1-pyridin-3-ylethylamino)but-2-enyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 177290926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).