5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione

C23H30N2O3 — CID 158078288

IUPAC5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
SMILESC=c1[nH]c(=O)c(=Cc2ccc(C)c(OCCCCC3CCCCC3)c2)c(=O)[nH]1
InChIInChI=1S/C23H30N2O3/c1-16-11-12-19(14-20-22(26)24-17(2)25-23(20)27)15-21(16)28-13-7-6-10-18-8-4-3-5-9-18/h11-12,14-15,18H,2-10,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyBJJSHCWATGDFSV-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.74
Rot. Bonds7

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

5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione (PubChem CID 158078288) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
PubChem CID158078288
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
SMILESC=c1[nH]c(=O)c(=Cc2ccc(C)c(OCCCCC3CCCCC3)c2)c(=O)[nH]1
InChIInChI=1S/C23H30N2O3/c1-16-11-12-19(14-20-22(26)24-17(2)25-23(20)27)15-21(16)28-13-7-6-10-18-8-4-3-5-9-18/h11-12,14-15,18H,2-10,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyBJJSHCWATGDFSV-UHFFFAOYSA-N
XLogP2.74
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione (CID 158078288) is 5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione is C=c1[nH]c(=O)c(=Cc2ccc(C)c(OCCCCC3CCCCC3)c2)c(=O)[nH]1.
What is the InChIKey of 5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The InChIKey is BJJSHCWATGDFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16-11-12-19(14-20-22(26)24-17(2)25-23(20)27)15-21(16)28-13-7-6-10-18-8-4-3-5-9-18/h11-12,14-15,18H,2-10,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione has a molecular weight of 382.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 158078288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).