4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine

C23H36N2O3S — CID 58111163

IUPAC4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCC(C)(C)CN1CCC(COc2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2)CC1
InChIInChI=1S/C23H36N2O3S/c1-23(2,3)18-24-13-9-19(10-14-24)17-28-22-7-5-20(6-8-22)21-11-15-25(16-12-21)29(4,26)27/h5-8,11,19H,9-10,12-18H2,1-4H3
InChIKeyFNRUBKATLVYEOR-UHFFFAOYSA-N
MW420.62 g/mol
LogP3.87
Rot. Bonds6

About 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine

4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 58111163) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
PubChem CID58111163
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Name4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCC(C)(C)CN1CCC(COc2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2)CC1
InChIInChI=1S/C23H36N2O3S/c1-23(2,3)18-24-13-9-19(10-14-24)17-28-22-7-5-20(6-8-22)21-11-15-25(16-12-21)29(4,26)27/h5-8,11,19H,9-10,12-18H2,1-4H3
InChIKeyFNRUBKATLVYEOR-UHFFFAOYSA-N
XLogP3.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine (CID 58111163) is 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine is CC(C)(C)CN1CCC(COc2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2)CC1.
What is the InChIKey of 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is FNRUBKATLVYEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3S/c1-23(2,3)18-24-13-9-19(10-14-24)17-28-22-7-5-20(6-8-22)21-11-15-25(16-12-21)29(4,26)27/h5-8,11,19H,9-10,12-18H2,1-4H3.
What are the key properties of 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 420.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 58111163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).