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

C21H25NO5 — CID 339901

IUPAC6-[(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCOC1=C(C=C(C=C1)C(C2=CC3=C(C=C2O)OCO3)N4CCCCC4)OC
InChIInChI=1S/C21H25NO5/c1-24-17-7-6-14(10-18(17)25-2)21(22-8-4-3-5-9-22)15-11-19-20(12-16(15)23)27-13-26-19/h6-7,10-12,21,23H,3-5,8-9,13H2,1-2H3
InChIKeyIVAFIHXRSKJQPF-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.70
Rot. Bonds5

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

6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol (PubChem CID 339901) has the molecular formula C21H25NO5 and a molecular weight of 371.40 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
PubChem CID339901
Molecular FormulaC21H25NO5
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name6-[(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCOC1=C(C=C(C=C1)C(C2=CC3=C(C=C2O)OCO3)N4CCCCC4)OC
InChIInChI=1S/C21H25NO5/c1-24-17-7-6-14(10-18(17)25-2)21(22-8-4-3-5-9-22)15-11-19-20(12-16(15)23)27-13-26-19/h6-7,10-12,21,23H,3-5,8-9,13H2,1-2H3
InChIKeyIVAFIHXRSKJQPF-UHFFFAOYSA-N
XLogP3.70
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity471

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bulbocapnine
CID 12441
5,6,7,8-Tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-ol
CID 6715
(+)-Tetrahydroberberrubine
CID 12313091
(S)-Cheilanthifoline
CID 440582
(9S)-6,7,8,9-Tetrahydro-4-methoxy-8,9-dimethyl-1,3-dioxolo(4,5-h)isoquinoline
CID 442315
Isorheagenine
CID 609840
Claviculine
CID 159034
(1S)-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-17-ol
CID 3246443
Ocoteine
CID 52499
Capauridin
CID 10165
(-)-Capaurine
CID 94149
Glaucamine
CID 609842

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol (CID 339901) is 6-[(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol is COC1=C(C=C(C=C1)C(C2=CC3=C(C=C2O)OCO3)N4CCCCC4)OC.
What is the InChIKey of 6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
The InChIKey is IVAFIHXRSKJQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-24-17-7-6-14(10-18(17)25-2)21(22-8-4-3-5-9-22)15-11-19-20(12-16(15)23)27-13-26-19/h6-7,10-12,21,23H,3-5,8-9,13H2,1-2H3.
What are the key properties of 6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol?
6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol has a molecular weight of 371.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-Dimethoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 339901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).