(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol

C19H32NO4+ — CID 7120879

IUPAC(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)C[NH+]2[C@H](C)CCC[C@H]2C)cc1OC
InChIInChI=1S/C19H31NO4/c1-14-6-5-7-15(2)20(14)11-17(21)13-24-12-16-8-9-18(22-3)19(10-16)23-4/h8-10,14-15,17,21H,5-7,11-13H2,1-4H3/p+1/t14-,15-,17+/m1/s1
InChIKeyCKDCLCXRNBMMGP-INMHGKMJSA-O
MW338.47 g/mol
LogP1.43
Rot. Bonds8

About (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol

(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7120879) has the molecular formula C19H32NO4+ and a molecular weight of 338.47 g/mol. Its IUPAC name is (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7120879
Molecular FormulaC19H32NO4+
Molecular Weight338.47 g/mol
Exact Mass338.23
IUPAC Name(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)C[NH+]2[C@H](C)CCC[C@H]2C)cc1OC
InChIInChI=1S/C19H31NO4/c1-14-6-5-7-15(2)20(14)11-17(21)13-24-12-16-8-9-18(22-3)19(10-16)23-4/h8-10,14-15,17,21H,5-7,11-13H2,1-4H3/p+1/t14-,15-,17+/m1/s1
InChIKeyCKDCLCXRNBMMGP-INMHGKMJSA-O
XLogP1.43
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7998819
(2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 7818080
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7441747
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
CID 2104429
(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 97063818
1-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidine-4-carboxamide
CID 2537339
1-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidine-4-carboxamide
CID 2537341
1-[(3,4-dimethoxyphenyl)methoxy]-3-tri(propan-2-yl)silyloxypropan-2-ol
CID 67253770
1-[(3,4-dimethoxyphenyl)methoxy]-3-morpholin-4-ylpropan-2-ol
CID 2769761
benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 7832322
(2R)-1-(2,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 11881754
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(4-fluorophenyl)methylamino]propan-2-ol
CID 4318167

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol (CID 7120879) is (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol is COc1ccc(COC[C@@H](O)C[NH+]2[C@H](C)CCC[C@H]2C)cc1OC.
What is the InChIKey of (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is CKDCLCXRNBMMGP-INMHGKMJSA-O. The full InChI is InChI=1S/C19H31NO4/c1-14-6-5-7-15(2)20(14)11-17(21)13-24-12-16-8-9-18(22-3)19(10-16)23-4/h8-10,14-15,17,21H,5-7,11-13H2,1-4H3/p+1/t14-,15-,17+/m1/s1.
What are the key properties of (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 338.47 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7120879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).