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

C21H22N2O2 — CID 3081087

IUPAC1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C
InChIInChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3,(H,22,23)
InChIKeyMAVJDLHBPIXVJL-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.28
Rot. Bonds6

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

1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 3081087) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID3081087
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C
InChIInChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3,(H,22,23)
InChIKeyMAVJDLHBPIXVJL-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

Analyze 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 3081087) is 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is MAVJDLHBPIXVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3,(H,22,23).
What are the key properties of 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
1-[8-methoxy-4-(2-methylanilino)quinolin-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-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 3081087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).