3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine

C22H31N2O+ — CID 8016418

IUPAC3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
SMILESCc1ccc(C(C)C)c(OCC[NH+]2CCCC[C@@H]2c2cccnc2)c1
InChIInChI=1S/C22H30N2O/c1-17(2)20-10-9-18(3)15-22(20)25-14-13-24-12-5-4-8-21(24)19-7-6-11-23-16-19/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3/p+1/t21-/m1/s1
InChIKeyWXTJRJWXLDFKKS-OAQYLSRUSA-O
MW339.50 g/mol
LogP3.70
Rot. Bonds6

About 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine

3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine (PubChem CID 8016418) has the molecular formula C22H31N2O+ and a molecular weight of 339.50 g/mol. Its IUPAC name is 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
PubChem CID8016418
Molecular FormulaC22H31N2O+
Molecular Weight339.50 g/mol
Exact Mass339.24
IUPAC Name3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
SMILESCc1ccc(C(C)C)c(OCC[NH+]2CCCC[C@@H]2c2cccnc2)c1
InChIInChI=1S/C22H30N2O/c1-17(2)20-10-9-18(3)15-22(20)25-14-13-24-12-5-4-8-21(24)19-7-6-11-23-16-19/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3/p+1/t21-/m1/s1
InChIKeyWXTJRJWXLDFKKS-OAQYLSRUSA-O
XLogP3.70
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine with MolForge

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Related Compounds

3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016493
3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
CID 8016550
3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride
CID 53347743
3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
CID 7002364
(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2297151
N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]pyridine-3-carboxamide
CID 7303331
3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 11881716
(2S)-1-(dicyclohexylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 35583289
1-[4-methyl-2-(2-pyridin-3-ylethoxy)phenyl]ethanol
CID 63651512
3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
CID 7069756
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
1-cyclohexyl-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
CID 104748451

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine (CID 8016418) is 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine is Cc1ccc(C(C)C)c(OCC[NH+]2CCCC[C@@H]2c2cccnc2)c1.
What is the InChIKey of 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine?
The InChIKey is WXTJRJWXLDFKKS-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H30N2O/c1-17(2)20-10-9-18(3)15-22(20)25-14-13-24-12-5-4-8-21(24)19-7-6-11-23-16-19/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3/p+1/t21-/m1/s1.
What are the key properties of 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine?
3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine has a molecular weight of 339.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine is sourced from PubChem (CID 8016418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).