4-piperazin-1-ylhept-1-en-3-one

C11H20N2O — CID 174888124

IUPAC4-piperazin-1-ylhept-1-en-3-one
SMILESC=CC(=O)C(CCC)N1CCNCC1
InChIInChI=1S/C11H20N2O/c1-3-5-10(11(14)4-2)13-8-6-12-7-9-13/h4,10,12H,2-3,5-9H2,1H3
InChIKeyOOXIVQDKOMNCOL-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.82
Rot. Bonds5

About 4-piperazin-1-ylhept-1-en-3-one

4-piperazin-1-ylhept-1-en-3-one (PubChem CID 174888124) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-piperazin-1-ylhept-1-en-3-one.

Molecular Properties

Compound Name4-piperazin-1-ylhept-1-en-3-one
PubChem CID174888124
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name4-piperazin-1-ylhept-1-en-3-one
SMILESC=CC(=O)C(CCC)N1CCNCC1
InChIInChI=1S/C11H20N2O/c1-3-5-10(11(14)4-2)13-8-6-12-7-9-13/h4,10,12H,2-3,5-9H2,1H3
InChIKeyOOXIVQDKOMNCOL-UHFFFAOYSA-N
XLogP0.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-ylhept-1-en-3-one?
The IUPAC name of 4-piperazin-1-ylhept-1-en-3-one (CID 174888124) is 4-piperazin-1-ylhept-1-en-3-one.
What is the SMILES notation for 4-piperazin-1-ylhept-1-en-3-one?
The canonical SMILES for 4-piperazin-1-ylhept-1-en-3-one is C=CC(=O)C(CCC)N1CCNCC1.
What is the InChIKey of 4-piperazin-1-ylhept-1-en-3-one?
The InChIKey is OOXIVQDKOMNCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-5-10(11(14)4-2)13-8-6-12-7-9-13/h4,10,12H,2-3,5-9H2,1H3.
What are the key properties of 4-piperazin-1-ylhept-1-en-3-one?
4-piperazin-1-ylhept-1-en-3-one has a molecular weight of 196.29 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-ylhept-1-en-3-one is sourced from PubChem (CID 174888124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).