5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

C20H26N2O3 — CID 126842837

IUPAC5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCCN(CC)Cc1ccc(/C=C/c2cnc(C)c(O)c2CO)cc1O
InChIInChI=1S/C20H26N2O3/c1-4-22(5-2)12-17-9-7-15(10-19(17)24)6-8-16-11-21-14(3)20(25)18(16)13-23/h6-11,23-25H,4-5,12-13H2,1-3H3/b8-6+
InChIKeyDHLQIQADZWXEQL-SOFGYWHQSA-N
MW342.44 g/mol
LogP3.31
Rot. Bonds7

About 5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 126842837) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID126842837
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCCN(CC)Cc1ccc(/C=C/c2cnc(C)c(O)c2CO)cc1O
InChIInChI=1S/C20H26N2O3/c1-4-22(5-2)12-17-9-7-15(10-19(17)24)6-8-16-11-21-14(3)20(25)18(16)13-23/h6-11,23-25H,4-5,12-13H2,1-3H3/b8-6+
InChIKeyDHLQIQADZWXEQL-SOFGYWHQSA-N
XLogP3.31
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol (CID 126842837) is 5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol is CCN(CC)Cc1ccc(/C=C/c2cnc(C)c(O)c2CO)cc1O.
What is the InChIKey of 5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is DHLQIQADZWXEQL-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-4-22(5-2)12-17-9-7-15(10-19(17)24)6-8-16-11-21-14(3)20(25)18(16)13-23/h6-11,23-25H,4-5,12-13H2,1-3H3/b8-6+.
What are the key properties of 5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 342.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(diethylaminomethyl)-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 126842837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).