4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol

C31H42N2O4 — CID 70839437

About 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol

4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol (PubChem CID 70839437) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol
• PubChem CID: 70839437
• Molecular Formula: C31H42N2O4
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.31
• IUPAC Name: 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol
• SMILES: CCCCOc1c(C)c(COc2cccc(N3CCC(OCCC(C)(C)O)CC3)c2)nc2ccccc12
• InChI: InChI=1S/C31H42N2O4/c1-5-6-19-36-30-23(2)29(32-28-13-8-7-12-27(28)30)22-37-26-11-9-10-24(21-26)33-17-14-25(15-18-33)35-20-16-31(3,4)34/h7-13,21,25,34H,5-6,14-20,22H2,1-4H3
• InChIKey: YATWGQWESNKOPU-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 64.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol?

The IUPAC name of 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol (CID 70839437) is 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol.

What is the SMILES notation for 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol?

The canonical SMILES for 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol is CCCCOc1c(C)c(COc2cccc(N3CCC(OCCC(C)(C)O)CC3)c2)nc2ccccc12.

What is the InChIKey of 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol?

The InChIKey is YATWGQWESNKOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-5-6-19-36-30-23(2)29(32-28-13-8-7-12-27(28)30)22-37-26-11-9-10-24(21-26)33-17-14-25(15-18-33)35-20-16-31(3,4)34/h7-13,21,25,34H,5-6,14-20,22H2,1-4H3.

What are the key properties of 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol?

4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol has a molecular weight of 506.69 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol is sourced from PubChem (CID 70839437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).