(2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol

C19H32NO5+ — CID 7818080

IUPAC(2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1cc(COC[C@@H](O)C[NH+]2CCCC[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C19H31NO5/c1-14-7-5-6-8-20(14)11-16(21)13-25-12-15-9-17(22-2)19(24-4)18(10-15)23-3/h9-10,14,16,21H,5-8,11-13H2,1-4H3/p+1/t14-,16+/m1/s1
InChIKeyNSGAMEJUVFZLSE-ZBFHGGJFSA-O
MW354.47 g/mol
LogP1.05
Rot. Bonds9

About (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol

(2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol (PubChem CID 7818080) has the molecular formula C19H32NO5+ and a molecular weight of 354.47 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
PubChem CID7818080
Molecular FormulaC19H32NO5+
Molecular Weight354.47 g/mol
Exact Mass354.23
IUPAC Name(2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1cc(COC[C@@H](O)C[NH+]2CCCC[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C19H31NO5/c1-14-7-5-6-8-20(14)11-16(21)13-25-12-15-9-17(22-2)19(24-4)18(10-15)23-3/h9-10,14,16,21H,5-8,11-13H2,1-4H3/p+1/t14-,16+/m1/s1
InChIKeyNSGAMEJUVFZLSE-ZBFHGGJFSA-O
XLogP1.05
TPSA61.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol with MolForge

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Related Compounds

1-[cyclohexyl(methyl)amino]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 3416277
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120879
(2S)-1-(4-methylpiperidin-1-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 40604099
(2S,3S)-1,4-bis[(3,4,5-trimethoxyphenyl)methoxy]butane-2,3-diol
CID 175639700
(2S)-1-(4-methylphenoxy)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 11932616
1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride
CID 21237646
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7998819
(3,4,5-trimethoxyphenyl)methoxymethanol
CID 167081635
1-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol dichloride
CID 110182728
1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969727
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 2866603
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol dichloride
CID 21237473

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol (CID 7818080) is (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol is COc1cc(COC[C@@H](O)C[NH+]2CCCC[C@H]2C)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol?
The InChIKey is NSGAMEJUVFZLSE-ZBFHGGJFSA-O. The full InChI is InChI=1S/C19H31NO5/c1-14-7-5-6-8-20(14)11-16(21)13-25-12-15-9-17(22-2)19(24-4)18(10-15)23-3/h9-10,14,16,21H,5-8,11-13H2,1-4H3/p+1/t14-,16+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol?
(2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol has a molecular weight of 354.47 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-methylpiperidin-1-ium-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 7818080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).