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

C23H26N2O3 — CID 142628369

IUPAC1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC(C)OC)cccc2c1Nc1ccccc1C
InChIInChI=1S/C23H26N2O3/c1-5-9-20(26)18-14-24-23-17(11-8-13-21(23)28-16(3)27-4)22(18)25-19-12-7-6-10-15(19)2/h6-8,10-14,16H,5,9H2,1-4H3,(H,24,25)
InChIKeyCDRBXPWTEUSPOE-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.64
Rot. Bonds8

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

1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 142628369) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID142628369
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC(C)OC)cccc2c1Nc1ccccc1C
InChIInChI=1S/C23H26N2O3/c1-5-9-20(26)18-14-24-23-17(11-8-13-21(23)28-16(3)27-4)22(18)25-19-12-7-6-10-15(19)2/h6-8,10-14,16H,5,9H2,1-4H3,(H,24,25)
InChIKeyCDRBXPWTEUSPOE-UHFFFAOYSA-N
XLogP5.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037
1-[4-(2-methoxyanilino)-8-methylquinolin-3-yl]butan-1-one
CID 10246288
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
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
1-[8-(3-hydroxypropyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10090049
1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10473964
1-[4-(2-methylanilino)-8-(3-propylsulfanylpropoxy)quinolin-3-yl]propan-1-one
CID 54548203
1-[8-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10384904
1-[4-(2-methoxyanilino)-8-(2-methylsulfonylethoxy)quinolin-3-yl]butan-1-one
CID 54279424
1-[4-(2,4-dimethoxyanilino)-8-methylquinolin-3-yl]butan-1-one;hydrochloride
CID 21274554

Frequently Asked Questions

What is the IUPAC name of 1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 142628369) is 1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OC(C)OC)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is CDRBXPWTEUSPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-5-9-20(26)18-14-24-23-17(11-8-13-21(23)28-16(3)27-4)22(18)25-19-12-7-6-10-15(19)2/h6-8,10-14,16H,5,9H2,1-4H3,(H,24,25).
What are the key properties of 1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 378.47 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(1-methoxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 142628369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).