1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one

C26H24N2O — CID 11740519

IUPAC1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2ccc(-c3ccccc3)cc2c1Nc1ccccc1C
InChIInChI=1S/C26H24N2O/c1-3-9-25(29)22-17-27-24-15-14-20(19-11-5-4-6-12-19)16-21(24)26(22)28-23-13-8-7-10-18(23)2/h4-8,10-17H,3,9H2,1-2H3,(H,27,28)
InChIKeyCTCDNDMEJNKXGO-UHFFFAOYSA-N
MW380.49 g/mol
LogP6.94
Rot. Bonds6

About 1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one

1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one (PubChem CID 11740519) has the molecular formula C26H24N2O and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one
PubChem CID11740519
Molecular FormulaC26H24N2O
Molecular Weight380.49 g/mol
Exact Mass380.19
IUPAC Name1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2ccc(-c3ccccc3)cc2c1Nc1ccccc1C
InChIInChI=1S/C26H24N2O/c1-3-9-25(29)22-17-27-24-15-14-20(19-11-5-4-6-12-19)16-21(24)26(22)28-23-13-8-7-10-18(23)2/h4-8,10-17H,3,9H2,1-2H3,(H,27,28)
InChIKeyCTCDNDMEJNKXGO-UHFFFAOYSA-N
XLogP6.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one (CID 11740519) is 1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2ccc(-c3ccccc3)cc2c1Nc1ccccc1C.
What is the InChIKey of 1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one?
The InChIKey is CTCDNDMEJNKXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O/c1-3-9-25(29)22-17-27-24-15-14-20(19-11-5-4-6-12-19)16-21(24)26(22)28-23-13-8-7-10-18(23)2/h4-8,10-17H,3,9H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one?
1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one has a molecular weight of 380.49 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylanilino)-6-phenylquinolin-3-yl]butan-1-one is sourced from PubChem (CID 11740519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).