1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione

C18H20N2O4 — CID 171132274

IUPAC1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1ccccc1C=C1C(=O)N(C)C(=O)N(CCC)C1=O
InChIInChI=1S/C18H20N2O4/c1-4-10-20-17(22)14(16(21)19(3)18(20)23)12-13-8-6-7-9-15(13)24-11-5-2/h5-9,12H,2,4,10-11H2,1,3H3
InChIKeyPIYKTVJPHKIBJF-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.47
Rot. Bonds6

About 1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione

1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 171132274) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione
PubChem CID171132274
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1ccccc1C=C1C(=O)N(C)C(=O)N(CCC)C1=O
InChIInChI=1S/C18H20N2O4/c1-4-10-20-17(22)14(16(21)19(3)18(20)23)12-13-8-6-7-9-15(13)24-11-5-2/h5-9,12H,2,4,10-11H2,1,3H3
InChIKeyPIYKTVJPHKIBJF-UHFFFAOYSA-N
XLogP2.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione (CID 171132274) is 1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione is C=CCOc1ccccc1C=C1C(=O)N(C)C(=O)N(CCC)C1=O.
What is the InChIKey of 1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is PIYKTVJPHKIBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-10-20-17(22)14(16(21)19(3)18(20)23)12-13-8-6-7-9-15(13)24-11-5-2/h5-9,12H,2,4,10-11H2,1,3H3.
What are the key properties of 1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione?
1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 328.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 171132274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).