5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane

C25H36N2O5 — CID 145432975

IUPAC5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
SMILESCC.COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(C)c1OCCCCC1CCCCC1
InChIInChI=1S/C23H30N2O5.C2H6/c1-15-12-17(13-18-21(26)24-23(28)25-22(18)27)14-19(29-2)20(15)30-11-7-6-10-16-8-4-3-5-9-16;1-2/h12-14,16H,3-11H2,1-2H3,(H2,24,25,26,27,28);1-2H3
InChIKeyNCDAMKLDRXHWHW-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.91
Rot. Bonds8

About 5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane

5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane (PubChem CID 145432975) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is 5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane.

Molecular Properties

Compound Name5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
PubChem CID145432975
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
SMILESCC.COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(C)c1OCCCCC1CCCCC1
InChIInChI=1S/C23H30N2O5.C2H6/c1-15-12-17(13-18-21(26)24-23(28)25-22(18)27)14-19(29-2)20(15)30-11-7-6-10-16-8-4-3-5-9-16;1-2/h12-14,16H,3-11H2,1-2H3,(H2,24,25,26,27,28);1-2H3
InChIKeyNCDAMKLDRXHWHW-UHFFFAOYSA-N
XLogP4.91
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane?
The IUPAC name of 5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane (CID 145432975) is 5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane.
What is the SMILES notation for 5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane?
The canonical SMILES for 5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane is CC.COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(C)c1OCCCCC1CCCCC1.
What is the InChIKey of 5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane?
The InChIKey is NCDAMKLDRXHWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5.C2H6/c1-15-12-17(13-18-21(26)24-23(28)25-22(18)27)14-19(29-2)20(15)30-11-7-6-10-16-8-4-3-5-9-16;1-2/h12-14,16H,3-11H2,1-2H3,(H2,24,25,26,27,28);1-2H3.
What are the key properties of 5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane?
5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane has a molecular weight of 444.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-cyclohexylbutoxy)-3-methoxy-5-methylphenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane is sourced from PubChem (CID 145432975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).