3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one

C11H20N4O — CID 123707491

IUPAC3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one
SMILES[H]/N=C/C1/C(=N\[H])N(C(C)C)C(CC)C(=O)N1C
InChIInChI=1S/C11H20N4O/c1-5-8-11(16)14(4)9(6-12)10(13)15(8)7(2)3/h6-9,12-13H,5H2,1-4H3/b12-6+,13-10+
InChIKeyFHSQTJNUNXYOAF-WAAHFECUSA-N
MW224.31 g/mol
LogP0.94
Rot. Bonds3

About 3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one

3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one (PubChem CID 123707491) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one
PubChem CID123707491
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one
SMILES[H]/N=C/C1/C(=N\[H])N(C(C)C)C(CC)C(=O)N1C
InChIInChI=1S/C11H20N4O/c1-5-8-11(16)14(4)9(6-12)10(13)15(8)7(2)3/h6-9,12-13H,5H2,1-4H3/b12-6+,13-10+
InChIKeyFHSQTJNUNXYOAF-WAAHFECUSA-N
XLogP0.94
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one?
The IUPAC name of 3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one (CID 123707491) is 3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one?
The canonical SMILES for 3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one is [H]/N=C/C1/C(=N\[H])N(C(C)C)C(CC)C(=O)N1C.
What is the InChIKey of 3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one?
The InChIKey is FHSQTJNUNXYOAF-WAAHFECUSA-N. The full InChI is InChI=1S/C11H20N4O/c1-5-8-11(16)14(4)9(6-12)10(13)15(8)7(2)3/h6-9,12-13H,5H2,1-4H3/b12-6+,13-10+.
What are the key properties of 3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one?
3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one has a molecular weight of 224.31 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-imino-6-methanimidoyl-1-methyl-4-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 123707491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).