(5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

C21H23N3O4 — CID 58426289

IUPAC(5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\N3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-15(25)14-16-7-9-17(10-8-16)24-20(27)18(19(26)22-21(24)28)6-5-13-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,26,28)/b13-5+,18-6+
InChIKeyQPCKKRRHSQUTFD-UKVUBBLNSA-N
MW381.43 g/mol
LogP2.33
Rot. Bonds5

About (5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 58426289) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID58426289
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=O)Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\N3CCCCC3)C2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-15(25)14-16-7-9-17(10-8-16)24-20(27)18(19(26)22-21(24)28)6-5-13-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,26,28)/b13-5+,18-6+
InChIKeyQPCKKRRHSQUTFD-UKVUBBLNSA-N
XLogP2.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 58426289) is (5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione is CC(=O)Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\N3CCCCC3)C2=O)cc1.
What is the InChIKey of (5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QPCKKRRHSQUTFD-UKVUBBLNSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(25)14-16-7-9-17(10-8-16)24-20(27)18(19(26)22-21(24)28)6-5-13-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,26,28)/b13-5+,18-6+.
What are the key properties of (5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 381.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[4-(2-oxopropyl)phenyl]-5-[(E)-3-piperidin-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 58426289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).