2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one

C14H23N3O — CID 90948746

IUPAC2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one
SMILESC=CC(=CC/C=N/CC)C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H23N3O/c1-4-13(7-6-8-15-5-2)14(18)17-11-9-16(3)10-12-17/h4,7-8H,1,5-6,9-12H2,2-3H3/b13-7?,15-8+
InChIKeyDGKULZIDFVTANA-GBSXSVLBSA-N
MW249.36 g/mol
LogP1.35
Rot. Bonds5

About 2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one

2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one (PubChem CID 90948746) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one.

Molecular Properties

Compound Name2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one
PubChem CID90948746
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one
SMILESC=CC(=CC/C=N/CC)C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H23N3O/c1-4-13(7-6-8-15-5-2)14(18)17-11-9-16(3)10-12-17/h4,7-8H,1,5-6,9-12H2,2-3H3/b13-7?,15-8+
InChIKeyDGKULZIDFVTANA-GBSXSVLBSA-N
XLogP1.35
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one?
The IUPAC name of 2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one (CID 90948746) is 2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one.
What is the SMILES notation for 2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one?
The canonical SMILES for 2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one is C=CC(=CC/C=N/CC)C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one?
The InChIKey is DGKULZIDFVTANA-GBSXSVLBSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-13(7-6-8-15-5-2)14(18)17-11-9-16(3)10-12-17/h4,7-8H,1,5-6,9-12H2,2-3H3/b13-7?,15-8+.
What are the key properties of 2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one?
2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one has a molecular weight of 249.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-ethylimino-1-(4-methylpiperazin-1-yl)pent-2-en-1-one is sourced from PubChem (CID 90948746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).