(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one

C22H23NO3 — CID 13306030

IUPAC(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1ccccc1/C=C1\CN(C)C/C(=C\c2ccccc2OC)C1=O
InChIInChI=1S/C22H23NO3/c1-23-14-18(12-16-8-4-6-10-20(16)25-2)22(24)19(15-23)13-17-9-5-7-11-21(17)26-3/h4-13H,14-15H2,1-3H3/b18-12+,19-13+
InChIKeySKMSMMAULIJBIG-KLCVKJMQSA-N
MW349.43 g/mol
LogP3.69
Rot. Bonds4

About (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one

(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 13306030) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID13306030
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1ccccc1/C=C1\CN(C)C/C(=C\c2ccccc2OC)C1=O
InChIInChI=1S/C22H23NO3/c1-23-14-18(12-16-8-4-6-10-20(16)25-2)22(24)19(15-23)13-17-9-5-7-11-21(17)26-3/h4-13H,14-15H2,1-3H3/b18-12+,19-13+
InChIKeySKMSMMAULIJBIG-KLCVKJMQSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 13306030) is (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one is COc1ccccc1/C=C1\CN(C)C/C(=C\c2ccccc2OC)C1=O.
What is the InChIKey of (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is SKMSMMAULIJBIG-KLCVKJMQSA-N. The full InChI is InChI=1S/C22H23NO3/c1-23-14-18(12-16-8-4-6-10-20(16)25-2)22(24)19(15-23)13-17-9-5-7-11-21(17)26-3/h4-13H,14-15H2,1-3H3/b18-12+,19-13+.
What are the key properties of (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 349.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 13306030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).