(6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione

C11H18N2O3 — CID 123794122

IUPAC(6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione
SMILESCCC1NC(=O)C(=O)N(C)/C1=C/CCOC
InChIInChI=1S/C11H18N2O3/c1-4-8-9(6-5-7-16-3)13(2)11(15)10(14)12-8/h6,8H,4-5,7H2,1-3H3,(H,12,14)/b9-6+
InChIKeyHTFANHAQMCJTGC-RMKNXTFCSA-N
MW226.28 g/mol
LogP0.27
Rot. Bonds4

About (6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione

(6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione (PubChem CID 123794122) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name(6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione
PubChem CID123794122
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione
SMILESCCC1NC(=O)C(=O)N(C)/C1=C/CCOC
InChIInChI=1S/C11H18N2O3/c1-4-8-9(6-5-7-16-3)13(2)11(15)10(14)12-8/h6,8H,4-5,7H2,1-3H3,(H,12,14)/b9-6+
InChIKeyHTFANHAQMCJTGC-RMKNXTFCSA-N
XLogP0.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione?
The IUPAC name of (6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione (CID 123794122) is (6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione.
What is the SMILES notation for (6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione?
The canonical SMILES for (6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione is CCC1NC(=O)C(=O)N(C)/C1=C/CCOC.
What is the InChIKey of (6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione?
The InChIKey is HTFANHAQMCJTGC-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-8-9(6-5-7-16-3)13(2)11(15)10(14)12-8/h6,8H,4-5,7H2,1-3H3,(H,12,14)/b9-6+.
What are the key properties of (6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione?
(6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione has a molecular weight of 226.28 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-ethyl-6-(3-methoxypropylidene)-1-methylpiperazine-2,3-dione is sourced from PubChem (CID 123794122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).