3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine

C20H27N2O2+ — CID 8016665

IUPAC3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
SMILESCOc1cccc(OCCC[NH+]2CCCC[C@H]2c2cccnc2)c1
InChIInChI=1S/C20H26N2O2/c1-23-18-8-4-9-19(15-18)24-14-6-13-22-12-3-2-10-20(22)17-7-5-11-21-16-17/h4-5,7-9,11,15-16,20H,2-3,6,10,12-14H2,1H3/p+1/t20-/m0/s1
InChIKeyBIJAOTQPTHIZPE-FQEVSTJZSA-O
MW327.45 g/mol
LogP2.67
Rot. Bonds7

About 3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine

3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine (PubChem CID 8016665) has the molecular formula C20H27N2O2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
PubChem CID8016665
Molecular FormulaC20H27N2O2+
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Name3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
SMILESCOc1cccc(OCCC[NH+]2CCCC[C@H]2c2cccnc2)c1
InChIInChI=1S/C20H26N2O2/c1-23-18-8-4-9-19(15-18)24-14-6-13-22-12-3-2-10-20(22)17-7-5-11-21-16-17/h4-5,7-9,11,15-16,20H,2-3,6,10,12-14H2,1H3/p+1/t20-/m0/s1
InChIKeyBIJAOTQPTHIZPE-FQEVSTJZSA-O
XLogP2.67
TPSA35.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
CID 7002364
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-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
CID 8016418
3-[(2R)-1-hept-2-ynylpiperidin-1-ium-2-yl]pyridine
CID 7069756
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
3-[1-[3-(6-methoxynaphthalen-2-yl)oxypropyl]piperidin-4-yl]pyridine
CID 21198085
(4S)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]non-2-yn-4-ol
CID 11870953
1-phenyl-2-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]ethanone
CID 6953798
3-[(2R)-1-[(5S)-5-[(2-methylpropan-2-yl)oxy]hex-2-ynyl]piperidin-1-ium-2-yl]pyridine
CID 11881716
1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclopentan-1-ol
CID 7327774
[(3S)-3-methyl-6-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]hex-4-yn-3-yl] acetate
CID 7327868

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine (CID 8016665) is 3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine is COc1cccc(OCCC[NH+]2CCCC[C@H]2c2cccnc2)c1.
What is the InChIKey of 3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine?
The InChIKey is BIJAOTQPTHIZPE-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H26N2O2/c1-23-18-8-4-9-19(15-18)24-14-6-13-22-12-3-2-10-20(22)17-7-5-11-21-16-17/h4-5,7-9,11,15-16,20H,2-3,6,10,12-14H2,1H3/p+1/t20-/m0/s1.
What are the key properties of 3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine?
3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine has a molecular weight of 327.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[3-(3-methoxyphenoxy)propyl]piperidin-1-ium-2-yl]pyridine is sourced from PubChem (CID 8016665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).