(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine

C17H25NO3 — CID 52771462

IUPAC(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine
SMILESCC[C@H]1CCCCN1CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO3/c1-2-14-6-3-4-9-18(14)10-5-11-19-15-7-8-16-17(12-15)21-13-20-16/h7-8,12,14H,2-6,9-11,13H2,1H3/t14-/m0/s1
InChIKeyJUOFFHIJXCKYCS-AWEZNQCLSA-N
MW291.39 g/mol
LogP3.45
Rot. Bonds6

About (2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine

(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine (PubChem CID 52771462) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine.

Molecular Properties

Compound Name(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine
PubChem CID52771462
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine
SMILESCC[C@H]1CCCCN1CCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO3/c1-2-14-6-3-4-9-18(14)10-5-11-19-15-7-8-16-17(12-15)21-13-20-16/h7-8,12,14H,2-6,9-11,13H2,1H3/t14-/m0/s1
InChIKeyJUOFFHIJXCKYCS-AWEZNQCLSA-N
XLogP3.45
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
CID 42223925
(1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol
CID 99780536
N-(1,3-benzodioxol-5-yl)-3-(2-ethylpiperidin-1-yl)propanamide
CID 51302524
[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol
CID 116637387
4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile
CID 115642546
2-[4-[2-(2-ethylpiperidin-1-yl)ethoxy]phenyl]acetic acid
CID 63068600
4-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(cyclohexylmethyl)piperidine
CID 70056385
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine
CID 112799650
1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
CID 56657939
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686363
4-[2-(2-ethylpiperidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299833
2-[3-(2-ethylpyrrolidin-1-yl)propoxy]aniline
CID 54882910

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine?
The IUPAC name of (2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine (CID 52771462) is (2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine.
What is the SMILES notation for (2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine?
The canonical SMILES for (2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine is CC[C@H]1CCCCN1CCCOc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine?
The InChIKey is JUOFFHIJXCKYCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-14-6-3-4-9-18(14)10-5-11-19-15-7-8-16-17(12-15)21-13-20-16/h7-8,12,14H,2-6,9-11,13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine?
(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine has a molecular weight of 291.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine is sourced from PubChem (CID 52771462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).