4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile

C17H20N2O2 — CID 89208488

IUPAC4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile
SMILESCCCCc1c(C#N)cnc2ccc(COOCC)cc12
InChIInChI=1S/C17H20N2O2/c1-3-5-6-15-14(10-18)11-19-17-8-7-13(9-16(15)17)12-21-20-4-2/h7-9,11H,3-6,12H2,1-2H3
InChIKeyWVLXIYNQPOEKSP-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.92
Rot. Bonds7

About 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile

4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile (PubChem CID 89208488) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile
PubChem CID89208488
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile
SMILESCCCCc1c(C#N)cnc2ccc(COOCC)cc12
InChIInChI=1S/C17H20N2O2/c1-3-5-6-15-14(10-18)11-19-17-8-7-13(9-16(15)17)12-21-20-4-2/h7-9,11H,3-6,12H2,1-2H3
InChIKeyWVLXIYNQPOEKSP-UHFFFAOYSA-N
XLogP3.92
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-butyl-2-methylquinoline-4-carbonitrile
CID 82573302
6-[(2-amino-4-oxo-1,3-thiazol-1-ylidene)methyl]-4-butylquinoline-3-carbonitrile
CID 91273216
6-ethyl-4-hydrazinylquinoline-3-carbonitrile
CID 62251966
6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile
CID 141484176
2-(4-butylphenyl)-4-fluoropyrimidine-5-carbonitrile
CID 70492924
diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate
CID 58585851
6-(4-butylphenyl)-4-chloropyridine-3-carbonitrile
CID 21388867
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile
CID 89053434
6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile
CID 50768558
6-amino-7-ethoxy-4-methylquinoline-3-carbonitrile
CID 89103315
4-(ethylamino)-6-propoxyquinoline-3-carbonitrile
CID 55059974
2-(4-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 21388807

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile?
The IUPAC name of 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile (CID 89208488) is 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile is CCCCc1c(C#N)cnc2ccc(COOCC)cc12.
What is the InChIKey of 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile?
The InChIKey is WVLXIYNQPOEKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-5-6-15-14(10-18)11-19-17-8-7-13(9-16(15)17)12-21-20-4-2/h7-9,11H,3-6,12H2,1-2H3.
What are the key properties of 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile?
4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 89208488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).