1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol

C24H28ClN3O — CID 90669174

IUPAC1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol
SMILESCc1cc(C)c2nc(Nc3ccc(Cl)cc3)cc(C(O)CC3CCCCN3)c2c1
InChIInChI=1S/C24H28ClN3O/c1-15-11-16(2)24-21(12-15)20(22(29)13-19-5-3-4-10-26-19)14-23(28-24)27-18-8-6-17(25)7-9-18/h6-9,11-12,14,19,22,26,29H,3-5,10,13H2,1-2H3,(H,27,28)
InChIKeyXIFOSPUAUSCZBL-UHFFFAOYSA-N
MW409.96 g/mol
LogP5.81
Rot. Bonds5

About 1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol

1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol (PubChem CID 90669174) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol.

Molecular Properties

Compound Name1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol
PubChem CID90669174
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol
SMILESCc1cc(C)c2nc(Nc3ccc(Cl)cc3)cc(C(O)CC3CCCCN3)c2c1
InChIInChI=1S/C24H28ClN3O/c1-15-11-16(2)24-21(12-15)20(22(29)13-19-5-3-4-10-26-19)14-23(28-24)27-18-8-6-17(25)7-9-18/h6-9,11-12,14,19,22,26,29H,3-5,10,13H2,1-2H3,(H,27,28)
InChIKeyXIFOSPUAUSCZBL-UHFFFAOYSA-N
XLogP5.81
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol?
The IUPAC name of 1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol (CID 90669174) is 1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol.
What is the SMILES notation for 1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol?
The canonical SMILES for 1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol is Cc1cc(C)c2nc(Nc3ccc(Cl)cc3)cc(C(O)CC3CCCCN3)c2c1.
What is the InChIKey of 1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol?
The InChIKey is XIFOSPUAUSCZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-15-11-16(2)24-21(12-15)20(22(29)13-19-5-3-4-10-26-19)14-23(28-24)27-18-8-6-17(25)7-9-18/h6-9,11-12,14,19,22,26,29H,3-5,10,13H2,1-2H3,(H,27,28).
What are the key properties of 1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol?
1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol has a molecular weight of 409.96 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloroanilino)-6,8-dimethylquinolin-4-yl]-2-piperidin-2-ylethanol is sourced from PubChem (CID 90669174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).