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

C20H23NO4 — CID 680439

IUPAC6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc([C@@H](c2cc3c(cc2O)OCO3)N2CCCCC2)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/t20-/m0/s1
InChIKeyVXUBMVYKZKUFMX-FQEVSTJZSA-N
MW341.41 g/mol
LogP3.70
Rot. Bonds4

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

6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol (PubChem CID 680439) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
PubChem CID680439
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCOc1ccc([C@@H](c2cc3c(cc2O)OCO3)N2CCCCC2)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/t20-/m0/s1
InChIKeyVXUBMVYKZKUFMX-FQEVSTJZSA-N
XLogP3.70
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 5135683
6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 92573449
6-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 7584187
6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 29135959
6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 92857334
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
6-[(2,4-dimethoxyphenyl)-(2-iodopyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 135368615
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
1-[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]piperidine
CID 140569426
6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 2795633
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
CID 7945140
5-methoxy-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974711

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol (CID 680439) is 6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol is COc1ccc([C@@H](c2cc3c(cc2O)OCO3)N2CCCCC2)cc1.
What is the InChIKey of 6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
The InChIKey is VXUBMVYKZKUFMX-FQEVSTJZSA-N. 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/t20-/m0/s1.
What are the key properties of 6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol has a molecular weight of 341.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 680439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).