3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one

C26H31NO5 — CID 1067759

IUPAC3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CC(=Cc2cccc(OC)c2OC)C(=O)C(=Cc2cccc(OC)c2OC)C1
InChIInChI=1S/C26H31NO5/c1-6-13-27-16-20(14-18-9-7-11-22(29-2)25(18)31-4)24(28)21(17-27)15-19-10-8-12-23(30-3)26(19)32-5/h7-12,14-15H,6,13,16-17H2,1-5H3
InChIKeyTUTNWNLXFZPBGL-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.48
Rot. Bonds8

About 3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one

3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 1067759) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID1067759
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CC(=Cc2cccc(OC)c2OC)C(=O)C(=Cc2cccc(OC)c2OC)C1
InChIInChI=1S/C26H31NO5/c1-6-13-27-16-20(14-18-9-7-11-22(29-2)25(18)31-4)24(28)21(17-27)15-19-10-8-12-23(30-3)26(19)32-5/h7-12,14-15H,6,13,16-17H2,1-5H3
InChIKeyTUTNWNLXFZPBGL-UHFFFAOYSA-N
XLogP4.48
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2390435
(3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 86581645
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246656
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 157263030
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2342691
3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one
CID 3112975
(1R,2E,4Z,5R)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 98185544
(3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 121461112
(2E)-2-[(3-ethoxy-2-methoxyphenyl)methylidene]-3H-inden-1-one
CID 2663844
(6E)-6-[(2,3-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155806484
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025458
2-cyclopentyl-5-[(2,3-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 3709426

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of 3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one (CID 1067759) is 3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for 3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for 3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one is CCCN1CC(=Cc2cccc(OC)c2OC)C(=O)C(=Cc2cccc(OC)c2OC)C1.
What is the InChIKey of 3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is TUTNWNLXFZPBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-13-27-16-20(14-18-9-7-11-22(29-2)25(18)31-4)24(28)21(17-27)15-19-10-8-12-23(30-3)26(19)32-5/h7-12,14-15H,6,13,16-17H2,1-5H3.
What are the key properties of 3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one?
3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 437.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 1067759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).