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

C31H42N2O4 — CID 70839437

IUPAC4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol
SMILESCCCCOc1c(C)c(COc2cccc(N3CCC(OCCC(C)(C)O)CC3)c2)nc2ccccc12
InChIInChI=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
InChIKeyYATWGQWESNKOPU-UHFFFAOYSA-N
MW506.69 g/mol
LogP6.45
Rot. Bonds12

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 Name4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol
PubChem CID70839437
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol
SMILESCCCCOc1c(C)c(COc2cccc(N3CCC(OCCC(C)(C)O)CC3)c2)nc2ccccc12
InChIInChI=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
InChIKeyYATWGQWESNKOPU-UHFFFAOYSA-N
XLogP6.45
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).