2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol

C18H27NO4 — CID 66726872

IUPAC2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol
SMILESC[C@]1(COCCO)CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C18H27NO4/c1-18(14-21-10-9-20)7-4-8-19(13-18)11-15-12-22-16-5-2-3-6-17(16)23-15/h2-3,5-6,15,20H,4,7-14H2,1H3/t15-,18-/m0/s1
InChIKeyZASRNJJKUPBDOS-YJBOKZPZSA-N
MW321.42 g/mol
LogP1.94
Rot. Bonds6

About 2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol

2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol (PubChem CID 66726872) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol
PubChem CID66726872
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol
SMILESC[C@]1(COCCO)CCCN(C[C@H]2COc3ccccc3O2)C1
InChIInChI=1S/C18H27NO4/c1-18(14-21-10-9-20)7-4-8-19(13-18)11-15-12-22-16-5-2-3-6-17(16)23-15/h2-3,5-6,15,20H,4,7-14H2,1H3/t15-,18-/m0/s1
InChIKeyZASRNJJKUPBDOS-YJBOKZPZSA-N
XLogP1.94
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride
CID 87126631
lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate
CID 66727429
ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate
CID 25176285
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,4-dimethylpiperidine-4-carboxamide
CID 121418421
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidine-4-carboxamide
CID 175893248
11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride
CID 154903005
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidin-4-yl]-N-methylacetamide
CID 121418596
2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol
CID 67445783
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol?
The IUPAC name of 2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol (CID 66726872) is 2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol.
What is the SMILES notation for 2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol?
The canonical SMILES for 2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol is C[C@]1(COCCO)CCCN(C[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of 2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol?
The InChIKey is ZASRNJJKUPBDOS-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H27NO4/c1-18(14-21-10-9-20)7-4-8-19(13-18)11-15-12-22-16-5-2-3-6-17(16)23-15/h2-3,5-6,15,20H,4,7-14H2,1H3/t15-,18-/m0/s1.
What are the key properties of 2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol?
2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol has a molecular weight of 321.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol is sourced from PubChem (CID 66726872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).