ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate

C27H32N2O4 — CID 10253105

IUPACethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate
SMILESCCCC(=O)c1cnc2c(OCCCC(=O)OCC)cccc2c1Nc1c(C)cccc1C
InChIInChI=1S/C27H32N2O4/c1-5-10-22(30)21-17-28-27-20(26(21)29-25-18(3)11-7-12-19(25)4)13-8-14-23(27)33-16-9-15-24(31)32-6-2/h7-8,11-14,17H,5-6,9-10,15-16H2,1-4H3,(H,28,29)
InChIKeyOAZXFOHJVVDAMG-UHFFFAOYSA-N
MW448.56 g/mol
LogP6.30
Rot. Bonds11

About ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate

ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate (PubChem CID 10253105) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate
PubChem CID10253105
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Nameethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate
SMILESCCCC(=O)c1cnc2c(OCCCC(=O)OCC)cccc2c1Nc1c(C)cccc1C
InChIInChI=1S/C27H32N2O4/c1-5-10-22(30)21-17-28-27-20(26(21)29-25-18(3)11-7-12-19(25)4)13-8-14-23(27)33-16-9-15-24(31)32-6-2/h7-8,11-14,17H,5-6,9-10,15-16H2,1-4H3,(H,28,29)
InChIKeyOAZXFOHJVVDAMG-UHFFFAOYSA-N
XLogP6.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,6-dimethylanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54074446
1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one
CID 10449501
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
CID 67785783
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
CID 154825435
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one
CID 54548203
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54279424
1-[4-(4-fluoro-2-methylanilino)-8-[2-(2-hydroxyethoxy)ethoxy]quinolin-3-yl]butan-1-one
CID 10387749
1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
CID 10066839
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate?
The IUPAC name of ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate (CID 10253105) is ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate is CCCC(=O)c1cnc2c(OCCCC(=O)OCC)cccc2c1Nc1c(C)cccc1C.
What is the InChIKey of ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate?
The InChIKey is OAZXFOHJVVDAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-5-10-22(30)21-17-28-27-20(26(21)29-25-18(3)11-7-12-19(25)4)13-8-14-23(27)33-16-9-15-24(31)32-6-2/h7-8,11-14,17H,5-6,9-10,15-16H2,1-4H3,(H,28,29).
What are the key properties of ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate?
ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate has a molecular weight of 448.56 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-butanoyl-4-(2,6-dimethylanilino)quinolin-8-yl]oxybutanoate is sourced from PubChem (CID 10253105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).