2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one

C20H19NO5 — CID 141270880

IUPAC2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1CCC(=O)C(=Cc2ccc(O)c(O)c2)C1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H19NO5/c1-21-7-6-16(22)14(8-12-2-4-17(23)19(25)10-12)15(21)9-13-3-5-18(24)20(26)11-13/h2-5,8-11,23-26H,6-7H2,1H3
InChIKeyKTCRPKCITPWGOI-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.84
Rot. Bonds2

About 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one

2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 141270880) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID141270880
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1CCC(=O)C(=Cc2ccc(O)c(O)c2)C1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C20H19NO5/c1-21-7-6-16(22)14(8-12-2-4-17(23)19(25)10-12)15(21)9-13-3-5-18(24)20(26)11-13/h2-5,8-11,23-26H,6-7H2,1H3
InChIKeyKTCRPKCITPWGOI-UHFFFAOYSA-N
XLogP2.84
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 141270880) is 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one is CN1CCC(=O)C(=Cc2ccc(O)c(O)c2)C1=Cc1ccc(O)c(O)c1.
What is the InChIKey of 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is KTCRPKCITPWGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-21-7-6-16(22)14(8-12-2-4-17(23)19(25)10-12)15(21)9-13-3-5-18(24)20(26)11-13/h2-5,8-11,23-26H,6-7H2,1H3.
What are the key properties of 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one?
2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 353.37 g/mol, XLogP of 2.84, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3,4-dihydroxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 141270880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).