6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol

C20H24NO4+ — CID 7584187

IUPAC6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCCCC2)cc1
InChIInChI=1S/C20H23NO4/c1-23-15-7-5-14(6-8-15)20(21-9-3-2-4-10-21)16-11-18-19(12-17(16)22)25-13-24-18/h5-8,11-12,20,22H,2-4,9-10,13H2,1H3/p+1/t20-/m0/s1
InChIKeyVXUBMVYKZKUFMX-FQEVSTJZSA-O
MW342.42 g/mol
LogP2.29
Rot. Bonds4

About 6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol

6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol (PubChem CID 7584187) has the molecular formula C20H24NO4+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol
PubChem CID7584187
Molecular FormulaC20H24NO4+
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Name6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCCCC2)cc1
InChIInChI=1S/C20H23NO4/c1-23-15-7-5-14(6-8-15)20(21-9-3-2-4-10-21)16-11-18-19(12-17(16)22)25-13-24-18/h5-8,11-12,20,22H,2-4,9-10,13H2,1H3/p+1/t20-/m0/s1
InChIKeyVXUBMVYKZKUFMX-FQEVSTJZSA-O
XLogP2.29
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 680439
6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol
CID 6992756
6-[(R)-[4-(diethylamino)phenyl]-morpholin-4-ium-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 6993162
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 5135683
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936
5-ethoxy-6-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 679971
5-[(1R)-1-(4-methoxyphenyl)ethyl]-6-prop-2-enoxy-1,3-benzodioxole
CID 6992694
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 135368615
6-benzhydryl-1,3-benzodioxol-5-ol
CID 139494942

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol (CID 7584187) is 6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol is COc1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCCCC2)cc1.
What is the InChIKey of 6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol?
The InChIKey is VXUBMVYKZKUFMX-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H23NO4/c1-23-15-7-5-14(6-8-15)20(21-9-3-2-4-10-21)16-11-18-19(12-17(16)22)25-13-24-18/h5-8,11-12,20,22H,2-4,9-10,13H2,1H3/p+1/t20-/m0/s1.
What are the key properties of 6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol?
6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol has a molecular weight of 342.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 7584187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).