1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride

C22H25ClN2O3 — CID 21274554

IUPAC1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
SMILESCCCC(=O)c1cnc2c(C)cccc2c1Nc1ccc(OC)cc1OC.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-5-7-19(25)17-13-23-21-14(2)8-6-9-16(21)22(17)24-18-11-10-15(26-3)12-20(18)27-4;/h6,8-13H,5,7H2,1-4H3,(H,23,24);1H
InChIKeyMMTROKPBKOTGTC-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.71
Rot. Bonds7

About 1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride

1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride (PubChem CID 21274554) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
PubChem CID21274554
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
SMILESCCCC(=O)c1cnc2c(C)cccc2c1Nc1ccc(OC)cc1OC.Cl
InChIInChI=1S/C22H24N2O3.ClH/c1-5-7-19(25)17-13-23-21-14(2)8-6-9-16(21)22(17)24-18-11-10-15(26-3)12-20(18)27-4;/h6,8-13H,5,7H2,1-4H3,(H,23,24);1H
InChIKeyMMTROKPBKOTGTC-UHFFFAOYSA-N
XLogP5.71
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10473964
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610
ethyl 4-(2,5-dimethoxyanilino)-8-methoxyquinoline-3-carboxylate
CID 22333868
1-[4-(4-methoxy-2-methylanilino)-6-methylquinolin-3-yl]butan-1-one
CID 57023800
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
1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54279424
1-[8-amino-4-(2,6-dimethylanilino)quinolin-3-yl]butan-1-one
CID 10449501
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride (CID 21274554) is 1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride is CCCC(=O)c1cnc2c(C)cccc2c1Nc1ccc(OC)cc1OC.Cl.
What is the InChIKey of 1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride?
The InChIKey is MMTROKPBKOTGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.ClH/c1-5-7-19(25)17-13-23-21-14(2)8-6-9-16(21)22(17)24-18-11-10-15(26-3)12-20(18)27-4;/h6,8-13H,5,7H2,1-4H3,(H,23,24);1H.
What are the key properties of 1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride?
1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride has a molecular weight of 400.91 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 21274554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).