1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one

C21H22N2O2 — CID 10246288

IUPAC1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C)cccc2c1Nc1ccccc1OC
InChIInChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-20-14(2)9-7-10-15(20)21(16)23-17-11-5-6-12-19(17)25-3/h5-7,9-13H,4,8H2,1-3H3,(H,22,23)
InChIKeyYRSOIYGVOCKQEO-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.28
Rot. Bonds6

About 1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one

1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one (PubChem CID 10246288) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
PubChem CID10246288
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C)cccc2c1Nc1ccccc1OC
InChIInChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-20-14(2)9-7-10-15(20)21(16)23-17-11-5-6-12-19(17)25-3/h5-7,9-13H,4,8H2,1-3H3,(H,22,23)
InChIKeyYRSOIYGVOCKQEO-UHFFFAOYSA-N
XLogP5.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
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-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
CID 21274554
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610
1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54279424
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 142628369
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-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10473964
bis[2-[3-butanoyl-4-(2-methylanilino)quinolin-8-yl]oxyethyl] propanedioate
CID 67785783
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
ethyl 8-methoxy-4-(naphthalen-1-ylamino)quinoline-3-carboxylate
CID 1190582
1-[4-(3,5-difluoroanilino)-8-methoxyquinolin-3-yl]butan-1-one
CID 10066839

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one (CID 10246288) is 1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(C)cccc2c1Nc1ccccc1OC.
What is the InChIKey of 1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one?
The InChIKey is YRSOIYGVOCKQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-20-14(2)9-7-10-15(20)21(16)23-17-11-5-6-12-19(17)25-3/h5-7,9-13H,4,8H2,1-3H3,(H,22,23).
What are the key properties of 1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one?
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one has a molecular weight of 334.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one is sourced from PubChem (CID 10246288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).