2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol

C20H26N2O4 — CID 1098152

IUPAC2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCN(Cc3cccc(OC)c3O)CC2)c1O
InChIInChI=1S/C20H26N2O4/c1-25-17-7-3-5-15(19(17)23)13-21-9-11-22(12-10-21)14-16-6-4-8-18(26-2)20(16)24/h3-8,23-24H,9-14H2,1-2H3
InChIKeyAVTWMCSXYCYPLP-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.43
Rot. Bonds6

About 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol

2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol (PubChem CID 1098152) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol
PubChem CID1098152
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCN(Cc3cccc(OC)c3O)CC2)c1O
InChIInChI=1S/C20H26N2O4/c1-25-17-7-3-5-15(19(17)23)13-21-9-11-22(12-10-21)14-16-6-4-8-18(26-2)20(16)24/h3-8,23-24H,9-14H2,1-2H3
InChIKeyAVTWMCSXYCYPLP-UHFFFAOYSA-N
XLogP2.43
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol (CID 1098152) is 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol is COc1cccc(CN2CCN(Cc3cccc(OC)c3O)CC2)c1O.
What is the InChIKey of 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol?
The InChIKey is AVTWMCSXYCYPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-17-7-3-5-15(19(17)23)13-21-9-11-22(12-10-21)14-16-6-4-8-18(26-2)20(16)24/h3-8,23-24H,9-14H2,1-2H3.
What are the key properties of 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol?
2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol has a molecular weight of 358.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 1098152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).