1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one

C22H24N2O — CID 10404540

IUPAC1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C)cccc2c1Nc1c(C)cccc1C
InChIInChI=1S/C22H24N2O/c1-5-8-19(25)18-13-23-21-16(4)11-7-12-17(21)22(18)24-20-14(2)9-6-10-15(20)3/h6-7,9-13H,5,8H2,1-4H3,(H,23,24)
InChIKeyQUZJYSQYMXYHOB-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.89
Rot. Bonds5

About 1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one

1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one (PubChem CID 10404540) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one
PubChem CID10404540
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(C)cccc2c1Nc1c(C)cccc1C
InChIInChI=1S/C22H24N2O/c1-5-8-19(25)18-13-23-21-16(4)11-7-12-17(21)22(18)24-20-14(2)9-6-10-15(20)3/h6-7,9-13H,5,8H2,1-4H3,(H,23,24)
InChIKeyQUZJYSQYMXYHOB-UHFFFAOYSA-N
XLogP5.89
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one (CID 10404540) is 1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(C)cccc2c1Nc1c(C)cccc1C.
What is the InChIKey of 1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one?
The InChIKey is QUZJYSQYMXYHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-5-8-19(25)18-13-23-21-16(4)11-7-12-17(21)22(18)24-20-14(2)9-6-10-15(20)3/h6-7,9-13H,5,8H2,1-4H3,(H,23,24).
What are the key properties of 1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one?
1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one has a molecular weight of 332.45 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylanilino)-8-methylquinolin-3-yl]butan-1-one is sourced from PubChem (CID 10404540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).