5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione

C18H17N3O5 — CID 91087439

IUPAC5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(C2C(=O)C(=C3C(=O)NC(=O)NC3=O)C2=O)cc1
InChIInChI=1S/C18H17N3O5/c1-3-21(4-2)10-7-5-9(6-8-10)11-14(22)12(15(11)23)13-16(24)19-18(26)20-17(13)25/h5-8,11H,3-4H2,1-2H3,(H2,19,20,24,25,26)
InChIKeyGYJQXHHBVOSQTC-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.43
Rot. Bonds4

About 5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione

5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 91087439) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione
PubChem CID91087439
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN(CC)c1ccc(C2C(=O)C(=C3C(=O)NC(=O)NC3=O)C2=O)cc1
InChIInChI=1S/C18H17N3O5/c1-3-21(4-2)10-7-5-9(6-8-10)11-14(22)12(15(11)23)13-16(24)19-18(26)20-17(13)25/h5-8,11H,3-4H2,1-2H3,(H2,19,20,24,25,26)
InChIKeyGYJQXHHBVOSQTC-UHFFFAOYSA-N
XLogP0.43
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione (CID 91087439) is 5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione is CCN(CC)c1ccc(C2C(=O)C(=C3C(=O)NC(=O)NC3=O)C2=O)cc1.
What is the InChIKey of 5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GYJQXHHBVOSQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-3-21(4-2)10-7-5-9(6-8-10)11-14(22)12(15(11)23)13-16(24)19-18(26)20-17(13)25/h5-8,11H,3-4H2,1-2H3,(H2,19,20,24,25,26).
What are the key properties of 5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione?
5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 355.35 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(diethylamino)phenyl]-2,4-dioxocyclobutylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 91087439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).