1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one

C22H24N2O3 — CID 10384170

IUPAC1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1c(C)cc(O)cc1C
InChIInChI=1S/C22H24N2O3/c1-5-7-18(26)17-12-23-22-16(8-6-9-19(22)27-4)21(17)24-20-13(2)10-15(25)11-14(20)3/h6,8-12,25H,5,7H2,1-4H3,(H,23,24)
InChIKeyYBTABVFNGKYNNT-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.29
Rot. Bonds6

About 1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one

1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one (PubChem CID 10384170) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one
PubChem CID10384170
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1c(C)cc(O)cc1C
InChIInChI=1S/C22H24N2O3/c1-5-7-18(26)17-12-23-22-16(8-6-9-19(22)27-4)21(17)24-20-13(2)10-15(25)11-14(20)3/h6,8-12,25H,5,7H2,1-4H3,(H,23,24)
InChIKeyYBTABVFNGKYNNT-UHFFFAOYSA-N
XLogP5.29
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one (CID 10384170) is 1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OC)cccc2c1Nc1c(C)cc(O)cc1C.
What is the InChIKey of 1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one?
The InChIKey is YBTABVFNGKYNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-5-7-18(26)17-12-23-22-16(8-6-9-19(22)27-4)21(17)24-20-13(2)10-15(25)11-14(20)3/h6,8-12,25H,5,7H2,1-4H3,(H,23,24).
What are the key properties of 1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one?
1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one has a molecular weight of 364.45 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxy-2,6-dimethylanilino)-8-methoxyquinolin-3-yl]butan-1-one is sourced from PubChem (CID 10384170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).