2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine

C22H28N2O3 — CID 99953756

IUPAC2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC(OCc2ccccn2)CC1
InChIInChI=1S/C22H28N2O3/c1-17(12-18-5-6-21-22(13-18)27-16-26-21)14-24-10-7-20(8-11-24)25-15-19-4-2-3-9-23-19/h2-6,9,13,17,20H,7-8,10-12,14-16H2,1H3/t17-/m0/s1
InChIKeySWUBNHIUNSUSBT-KRWDZBQOSA-N
MW368.48 g/mol
LogP3.67
Rot. Bonds7

About 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine

2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine (PubChem CID 99953756) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine.

Molecular Properties

Compound Name2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine
PubChem CID99953756
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC(OCc2ccccn2)CC1
InChIInChI=1S/C22H28N2O3/c1-17(12-18-5-6-21-22(13-18)27-16-26-21)14-24-10-7-20(8-11-24)25-15-19-4-2-3-9-23-19/h2-6,9,13,17,20H,7-8,10-12,14-16H2,1H3/t17-/m0/s1
InChIKeySWUBNHIUNSUSBT-KRWDZBQOSA-N
XLogP3.67
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine with MolForge

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Related Compounds

3-[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74233774
4-[1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-2-yl]morpholine
CID 135119659
2-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]pyridine
CID 134434529
2-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 56904179
5-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 97196660
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 99953876
2-(1,3-benzodioxol-5-yl)-N-[3-(pyridin-2-ylmethoxy)oxan-4-yl]acetamide
CID 156609865
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
2-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxymethyl]pyridine
CID 97018217
5-(methoxymethyl)-3-[[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 135106283
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine?
The IUPAC name of 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine (CID 99953756) is 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine.
What is the SMILES notation for 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine?
The canonical SMILES for 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine is C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC(OCc2ccccn2)CC1.
What is the InChIKey of 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine?
The InChIKey is SWUBNHIUNSUSBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17(12-18-5-6-21-22(13-18)27-16-26-21)14-24-10-7-20(8-11-24)25-15-19-4-2-3-9-23-19/h2-6,9,13,17,20H,7-8,10-12,14-16H2,1H3/t17-/m0/s1.
What are the key properties of 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine?
2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine has a molecular weight of 368.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine is sourced from PubChem (CID 99953756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).