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

C22H31N2O+ — CID 8016550

IUPAC3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
SMILESCc1ccc(C(C)C)cc1OCC[NH+]1CCCC[C@H]1c1cccnc1
InChIInChI=1S/C22H30N2O/c1-17(2)19-10-9-18(3)22(15-19)25-14-13-24-12-5-4-8-21(24)20-7-6-11-23-16-20/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3/p+1/t21-/m0/s1
InChIKeyCLWIQLXJKZBNJC-NRFANRHFSA-O
MW339.50 g/mol
LogP3.70
Rot. Bonds6

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

3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine (PubChem CID 8016550) has the molecular formula C22H31N2O+ and a molecular weight of 339.50 g/mol. Its IUPAC name is 3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
PubChem CID8016550
Molecular FormulaC22H31N2O+
Molecular Weight339.50 g/mol
Exact Mass339.24
IUPAC Name3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
SMILESCc1ccc(C(C)C)cc1OCC[NH+]1CCCC[C@H]1c1cccnc1
InChIInChI=1S/C22H30N2O/c1-17(2)19-10-9-18(3)22(15-19)25-14-13-24-12-5-4-8-21(24)20-7-6-11-23-16-20/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3/p+1/t21-/m0/s1
InChIKeyCLWIQLXJKZBNJC-NRFANRHFSA-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

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Related Compounds

3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
CID 8016418
3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016493
3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016665
3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
CID 7002364
3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 11881716
1-methyl-2-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidine
CID 107914282
4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2269853
2-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-dioxane
CID 66474354
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
2-(cyclobutylmethoxy)-1-methyl-4-propan-2-ylbenzene
CID 81004753
3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
CID 7069756
[(1R)-1-phenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-ynyl] acetate
CID 11897713

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine (CID 8016550) is 3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine is Cc1ccc(C(C)C)cc1OCC[NH+]1CCCC[C@H]1c1cccnc1.
What is the InChIKey of 3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine?
The InChIKey is CLWIQLXJKZBNJC-NRFANRHFSA-O. The full InChI is InChI=1S/C22H30N2O/c1-17(2)19-10-9-18(3)22(15-19)25-14-13-24-12-5-4-8-21(24)20-7-6-11-23-16-20/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3/p+1/t21-/m0/s1.
What are the key properties of 3-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine?
3-[(2S)-1-[2-(2-methyl-5-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-[(2S)-1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine is sourced from PubChem (CID 8016550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).