(3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one

C22H19NO3 — CID 6938019

IUPAC(3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one
SMILESO=C1C(=Cc2ccco2)CN(Cc2ccccc2)C/C1=C\c1ccco1
InChIInChI=1S/C22H19NO3/c24-22-18(12-20-8-4-10-25-20)15-23(14-17-6-2-1-3-7-17)16-19(22)13-21-9-5-11-26-21/h1-13H,14-16H2/b18-12+,19-13?
InChIKeyKCKLLWVYNLTPJX-MJJWLAMASA-N
MW345.40 g/mol
LogP4.42
Rot. Bonds4

About (3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one

(3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one (PubChem CID 6938019) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one
PubChem CID6938019
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name(3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one
SMILESO=C1C(=Cc2ccco2)CN(Cc2ccccc2)C/C1=C\c1ccco1
InChIInChI=1S/C22H19NO3/c24-22-18(12-20-8-4-10-25-20)15-23(14-17-6-2-1-3-7-17)16-19(22)13-21-9-5-11-26-21/h1-13H,14-16H2/b18-12+,19-13?
InChIKeyKCKLLWVYNLTPJX-MJJWLAMASA-N
XLogP4.42
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.42
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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Related Compounds

(3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one
CID 1036469
3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one
CID 717827
(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048
1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
CID 67689630
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 2132450
4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
CID 76860121
(3Z,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 172897948
1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 138115119
(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288288

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one (CID 6938019) is (3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one is O=C1C(=Cc2ccco2)CN(Cc2ccccc2)C/C1=C\c1ccco1.
What is the InChIKey of (3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one?
The InChIKey is KCKLLWVYNLTPJX-MJJWLAMASA-N. The full InChI is InChI=1S/C22H19NO3/c24-22-18(12-20-8-4-10-25-20)15-23(14-17-6-2-1-3-7-17)16-19(22)13-21-9-5-11-26-21/h1-13H,14-16H2/b18-12+,19-13?.
What are the key properties of (3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one?
(3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one has a molecular weight of 345.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 6938019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).