(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol

C18H27NO4 — CID 1365791

IUPAC(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1CCCN(C[C@@H](O)COC[C@@H]2COc3ccccc3O2)C1
InChIInChI=1S/C18H27NO4/c1-14-5-4-8-19(9-14)10-15(20)11-21-12-16-13-22-17-6-2-3-7-18(17)23-16/h2-3,6-7,14-16,20H,4-5,8-13H2,1H3/t14-,15+,16+/m0/s1
InChIKeyUHZUEYHZPJROHU-ARFHVFGLSA-N
MW321.42 g/mol
LogP1.94
Rot. Bonds6

About (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol

(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol (PubChem CID 1365791) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol
PubChem CID1365791
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol
SMILESC[C@H]1CCCN(C[C@@H](O)COC[C@@H]2COc3ccccc3O2)C1
InChIInChI=1S/C18H27NO4/c1-14-5-4-8-19(9-14)10-15(20)11-21-12-16-13-22-17-6-2-3-7-18(17)23-16/h2-3,6-7,14-16,20H,4-5,8-13H2,1H3/t14-,15+,16+/m0/s1
InChIKeyUHZUEYHZPJROHU-ARFHVFGLSA-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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;hydrochloride
CID 18774538
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2867651
(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 1039922
(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1365785
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2867285
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770548
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol;dihydrochloride
CID 16800998
cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium
CID 6945168
1-(cyclopentylamino)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol
CID 18838021
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 7447463
(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 6948271
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7024470

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol (CID 1365791) is (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol is C[C@H]1CCCN(C[C@@H](O)COC[C@@H]2COc3ccccc3O2)C1.
What is the InChIKey of (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol?
The InChIKey is UHZUEYHZPJROHU-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14-5-4-8-19(9-14)10-15(20)11-21-12-16-13-22-17-6-2-3-7-18(17)23-16/h2-3,6-7,14-16,20H,4-5,8-13H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol?
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol 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 (2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 1365791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).