1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione

C17H20N2O3 — CID 123359534

IUPAC1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione
SMILESC=CC=CC(C=CC=C1C(=O)NC(=O)N(CC)C1=O)=CCC
InChIInChI=1S/C17H20N2O3/c1-4-7-10-13(9-5-2)11-8-12-14-15(20)18-17(22)19(6-3)16(14)21/h4,7-12H,1,5-6H2,2-3H3,(H,18,20,22)
InChIKeyGVZUTORLKMEAMR-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.65
Rot. Bonds6

About 1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione

1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 123359534) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione
PubChem CID123359534
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione
SMILESC=CC=CC(C=CC=C1C(=O)NC(=O)N(CC)C1=O)=CCC
InChIInChI=1S/C17H20N2O3/c1-4-7-10-13(9-5-2)11-8-12-14-15(20)18-17(22)19(6-3)16(14)21/h4,7-12H,1,5-6H2,2-3H3,(H,18,20,22)
InChIKeyGVZUTORLKMEAMR-UHFFFAOYSA-N
XLogP2.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione (CID 123359534) is 1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione is C=CC=CC(C=CC=C1C(=O)NC(=O)N(CC)C1=O)=CCC.
What is the InChIKey of 1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is GVZUTORLKMEAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-7-10-13(9-5-2)11-8-12-14-15(20)18-17(22)19(6-3)16(14)21/h4,7-12H,1,5-6H2,2-3H3,(H,18,20,22).
What are the key properties of 1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione?
1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 300.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4-propylideneocta-2,5,7-trienylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 123359534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).