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

C18H22N2O3 — CID 126842836

IUPAC5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(/C=C/c2ccc(CN(C)C)c(O)c2)c(CO)c1O
InChIInChI=1S/C18H22N2O3/c1-12-18(23)16(11-21)14(9-19-12)6-4-13-5-7-15(10-20(2)3)17(22)8-13/h4-9,21-23H,10-11H2,1-3H3/b6-4+
InChIKeyMFBYHEPNWIFDNB-GQCTYLIASA-N
MW314.39 g/mol
LogP2.53
Rot. Bonds5

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

5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 126842836) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID126842836
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(/C=C/c2ccc(CN(C)C)c(O)c2)c(CO)c1O
InChIInChI=1S/C18H22N2O3/c1-12-18(23)16(11-21)14(9-19-12)6-4-13-5-7-15(10-20(2)3)17(22)8-13/h4-9,21-23H,10-11H2,1-3H3/b6-4+
InChIKeyMFBYHEPNWIFDNB-GQCTYLIASA-N
XLogP2.53
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.53
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-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol (CID 126842836) is 5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(/C=C/c2ccc(CN(C)C)c(O)c2)c(CO)c1O.
What is the InChIKey of 5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is MFBYHEPNWIFDNB-GQCTYLIASA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-18(23)16(11-21)14(9-19-12)6-4-13-5-7-15(10-20(2)3)17(22)8-13/h4-9,21-23H,10-11H2,1-3H3/b6-4+.
What are the key properties of 5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol?
5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 314.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]ethenyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 126842836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).