1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one

C22H24N2O3 — CID 10473964

IUPAC1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1cc(CO)ccc1C
InChIInChI=1S/C22H24N2O3/c1-4-6-19(26)17-12-23-22-16(7-5-8-20(22)27-3)21(17)24-18-11-15(13-25)10-9-14(18)2/h5,7-12,25H,4,6,13H2,1-3H3,(H,23,24)
InChIKeyQYMZMFAYAPGUTN-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.77
Rot. Bonds7

About 1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one

1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one (PubChem CID 10473964) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
PubChem CID10473964
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1cc(CO)ccc1C
InChIInChI=1S/C22H24N2O3/c1-4-6-19(26)17-12-23-22-16(7-5-8-20(22)27-3)21(17)24-18-11-15(13-25)10-9-14(18)2/h5,7-12,25H,4,6,13H2,1-3H3,(H,23,24)
InChIKeyQYMZMFAYAPGUTN-UHFFFAOYSA-N
XLogP4.77
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
CID 10066839
1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
CID 21274554
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 18590598
1-[4-(3-fluoro-4-hydroxyanilino)-8-methoxyquinolin-3-yl]butan-1-one
CID 10405856
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
CID 154825435
1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54279424
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
CID 67785783

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one (CID 10473964) is 1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OC)cccc2c1Nc1cc(CO)ccc1C.
What is the InChIKey of 1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one?
The InChIKey is QYMZMFAYAPGUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-6-19(26)17-12-23-22-16(7-5-8-20(22)27-3)21(17)24-18-11-15(13-25)10-9-14(18)2/h5,7-12,25H,4,6,13H2,1-3H3,(H,23,24).
What are the key properties of 1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one?
1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one has a molecular weight of 364.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one is sourced from PubChem (CID 10473964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).