1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one

C21H22N2O3 — CID 10405610

IUPAC1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1CO
InChIInChI=1S/C21H22N2O3/c1-3-7-18(25)16-12-22-21-15(9-6-11-19(21)26-2)20(16)23-17-10-5-4-8-14(17)13-24/h4-6,8-12,24H,3,7,13H2,1-2H3,(H,22,23)
InChIKeyMVDUOWBSONOKGA-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.46
Rot. Bonds7

About 1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one

1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one (PubChem CID 10405610) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
PubChem CID10405610
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1CO
InChIInChI=1S/C21H22N2O3/c1-3-7-18(25)16-12-22-21-15(9-6-11-19(21)26-2)20(16)23-17-10-5-4-8-14(17)13-24/h4-6,8-12,24H,3,7,13H2,1-2H3,(H,22,23)
InChIKeyMVDUOWBSONOKGA-UHFFFAOYSA-N
XLogP4.46
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10473964
1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54279424
1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
CID 10066839
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
ethyl 8-methoxy-4-(naphthalen-1-ylamino)quinoline-3-carboxylate
CID 1190582
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate
CID 20529012
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
CID 154825435
ethyl 8-methoxy-4-(2-methoxyanilino)quinoline-3-carboxylate;hydrochloride
CID 13038443
1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10090049

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one (CID 10405610) is 1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1CO.
What is the InChIKey of 1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one?
The InChIKey is MVDUOWBSONOKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-7-18(25)16-12-22-21-15(9-6-11-19(21)26-2)20(16)23-17-10-5-4-8-14(17)13-24/h4-6,8-12,24H,3,7,13H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one?
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one has a molecular weight of 350.42 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one is sourced from PubChem (CID 10405610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).