(3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one

C24H23NO3 — CID 1036469

IUPAC(3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one
SMILESCc1ccc(C=C2CN(Cc3ccccc3)C/C(=C\c3ccc(C)o3)C2=O)o1
InChIInChI=1S/C24H23NO3/c1-17-8-10-22(27-17)12-20-15-25(14-19-6-4-3-5-7-19)16-21(24(20)26)13-23-11-9-18(2)28-23/h3-13H,14-16H2,1-2H3/b20-12+,21-13?
InChIKeyRBNINQASNNFITK-SERSATILSA-N
MW373.45 g/mol
LogP5.04
Rot. Bonds4

About (3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one

(3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one (PubChem CID 1036469) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one
PubChem CID1036469
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name(3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one
SMILESCc1ccc(C=C2CN(Cc3ccccc3)C/C(=C\c3ccc(C)o3)C2=O)o1
InChIInChI=1S/C24H23NO3/c1-17-8-10-22(27-17)12-20-15-25(14-19-6-4-3-5-7-19)16-21(24(20)26)13-23-11-9-18(2)28-23/h3-13H,14-16H2,1-2H3/b20-12+,21-13?
InChIKeyRBNINQASNNFITK-SERSATILSA-N
XLogP5.04
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.04
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(furan-2-ylmethylidene)piperidin-4-one
CID 6938019
1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
CID 67689630
2-benzylidene-6-[(5-methylfuran-2-yl)methylidene]cyclohexan-1-one
CID 71405402
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
(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)methanimine;hydrochloride
CID 56642896
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one?
The IUPAC name of (3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one (CID 1036469) is (3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one?
The canonical SMILES for (3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one is Cc1ccc(C=C2CN(Cc3ccccc3)C/C(=C\c3ccc(C)o3)C2=O)o1.
What is the InChIKey of (3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one?
The InChIKey is RBNINQASNNFITK-SERSATILSA-N. The full InChI is InChI=1S/C24H23NO3/c1-17-8-10-22(27-17)12-20-15-25(14-19-6-4-3-5-7-19)16-21(24(20)26)13-23-11-9-18(2)28-23/h3-13H,14-16H2,1-2H3/b20-12+,21-13?.
What are the key properties of (3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one?
(3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one has a molecular weight of 373.45 g/mol, XLogP of 5.04, 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[(5-methylfuran-2-yl)methylidene]piperidin-4-one is sourced from PubChem (CID 1036469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).