5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C21H26N2O4 — CID 145432862

IUPAC5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(OCCCCC3CCCCC3)cc2)C(=O)N1
InChIInChI=1S/C21H26N2O4/c24-19-18(20(25)23-21(26)22-19)14-16-9-11-17(12-10-16)27-13-5-4-8-15-6-2-1-3-7-15/h9-12,14-15H,1-8,13H2,(H2,22,23,24,25,26)
InChIKeyRVUVWVQJHCWDLO-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.57
Rot. Bonds7

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

5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 145432862) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID145432862
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(OCCCCC3CCCCC3)cc2)C(=O)N1
InChIInChI=1S/C21H26N2O4/c24-19-18(20(25)23-21(26)22-19)14-16-9-11-17(12-10-16)27-13-5-4-8-15-6-2-1-3-7-15/h9-12,14-15H,1-8,13H2,(H2,22,23,24,25,26)
InChIKeyRVUVWVQJHCWDLO-UHFFFAOYSA-N
XLogP3.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 145432862) is 5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(OCCCCC3CCCCC3)cc2)C(=O)N1.
What is the InChIKey of 5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RVUVWVQJHCWDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19-18(20(25)23-21(26)22-19)14-16-9-11-17(12-10-16)27-13-5-4-8-15-6-2-1-3-7-15/h9-12,14-15H,1-8,13H2,(H2,22,23,24,25,26).
What are the key properties of 5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 370.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 145432862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).