1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one

C22H24N2O3 — CID 10090183

IUPAC1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C(C)O)cccc2c1Nc1ccc(O)cc1C
InChIInChI=1S/C22H24N2O3/c1-4-6-20(27)18-12-23-21-16(14(3)25)7-5-8-17(21)22(18)24-19-10-9-15(26)11-13(19)2/h5,7-12,14,25-26H,4,6H2,1-3H3,(H,23,24)
InChIKeyKKROLBPZTBQBCJ-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.03
Rot. Bonds6

About 1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one

1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 10090183) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID10090183
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C(C)O)cccc2c1Nc1ccc(O)cc1C
InChIInChI=1S/C22H24N2O3/c1-4-6-20(27)18-12-23-21-16(14(3)25)7-5-8-17(21)22(18)24-19-10-9-15(26)11-13(19)2/h5,7-12,14,25-26H,4,6H2,1-3H3,(H,23,24)
InChIKeyKKROLBPZTBQBCJ-UHFFFAOYSA-N
XLogP5.03
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.03
H-Bond Donors ≤ 53
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-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one (CID 10090183) is 1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(C(C)O)cccc2c1Nc1ccc(O)cc1C.
What is the InChIKey of 1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is KKROLBPZTBQBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-6-20(27)18-12-23-21-16(14(3)25)7-5-8-17(21)22(18)24-19-10-9-15(26)11-13(19)2/h5,7-12,14,25-26H,4,6H2,1-3H3,(H,23,24).
What are the key properties of 1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 364.45 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(1-hydroxyethyl)-4-(4-hydroxy-2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10090183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).