3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine

C18H20N2O2 — CID 838789

IUPAC3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
SMILESc1cncc([C@@H]2CCCCN2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H20N2O2/c1-2-9-20(16(5-1)15-4-3-8-19-11-15)12-14-6-7-17-18(10-14)22-13-21-17/h3-4,6-8,10-11,16H,1-2,5,9,12-13H2/t16-/m0/s1
InChIKeyCMRZIZXFAXBMRS-INIZCTEOSA-N
MW296.37 g/mol
LogP3.54
Rot. Bonds3

About 3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine

3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine (PubChem CID 838789) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
PubChem CID838789
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
SMILESc1cncc([C@@H]2CCCCN2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H20N2O2/c1-2-9-20(16(5-1)15-4-3-8-19-11-15)12-14-6-7-17-18(10-14)22-13-21-17/h3-4,6-8,10-11,16H,1-2,5,9,12-13H2/t16-/m0/s1
InChIKeyCMRZIZXFAXBMRS-INIZCTEOSA-N
XLogP3.54
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-1-[(3-chlorophenyl)methyl]piperidin-2-yl]pyridine
CID 872932
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine
CID 40533269
2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol
CID 2857406
2-cyclopropyl-5-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]pyrimidine
CID 136547341
2-methylsulfanyl-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]pyrimidine
CID 99954193
3-[(2R)-1-[(2,3-dichlorophenyl)methyl]piperidin-2-yl]pyridine
CID 40501419
3-methyl-5-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]pyridine
CID 146126331
3-[(2R)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872916
3-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 2857341
3-[(2R)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 1353857
[4-fluoro-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 43576029

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine?
The IUPAC name of 3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine (CID 838789) is 3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine.
What is the SMILES notation for 3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine?
The canonical SMILES for 3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine is c1cncc([C@@H]2CCCCN2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine?
The InChIKey is CMRZIZXFAXBMRS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-2-9-20(16(5-1)15-4-3-8-19-11-15)12-14-6-7-17-18(10-14)22-13-21-17/h3-4,6-8,10-11,16H,1-2,5,9,12-13H2/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine?
3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine has a molecular weight of 296.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine is sourced from PubChem (CID 838789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).