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

C23H26N2O2 — CID 10090049

IUPAC1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(CCCO)cccc2c1Nc1ccccc1C
InChIInChI=1S/C23H26N2O2/c1-3-8-21(27)19-15-24-22-17(11-7-14-26)10-6-12-18(22)23(19)25-20-13-5-4-9-16(20)2/h4-6,9-10,12-13,15,26H,3,7-8,11,14H2,1-2H3,(H,24,25)
InChIKeyGYWWGRQACQLMFB-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.19
Rot. Bonds8

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

1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 10090049) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID10090049
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(CCCO)cccc2c1Nc1ccccc1C
InChIInChI=1S/C23H26N2O2/c1-3-8-21(27)19-15-24-22-17(11-7-14-26)10-6-12-18(22)23(19)25-20-13-5-4-9-16(20)2/h4-6,9-10,12-13,15,26H,3,7-8,11,14H2,1-2H3,(H,24,25)
InChIKeyGYWWGRQACQLMFB-UHFFFAOYSA-N
XLogP5.19
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10384904
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] carbonate
CID 154825435
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
CID 67785783
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
1-[8-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10342937
1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one
CID 10449501
[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-piperidin-1-ylmethanone
CID 25072332
1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one
CID 54548203
1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10473964

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 10090049) is 1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(CCCO)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is GYWWGRQACQLMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-3-8-21(27)19-15-24-22-17(11-7-14-26)10-6-12-18(22)23(19)25-20-13-5-4-9-16(20)2/h4-6,9-10,12-13,15,26H,3,7-8,11,14H2,1-2H3,(H,24,25).
What are the key properties of 1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 362.47 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10090049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).