1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one

C20H36N2O — CID 134591316

IUPAC1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one
SMILESCCCCCCC(CC)C(=O)N1CCN(CC=C2CCC2)CC1
InChIInChI=1S/C20H36N2O/c1-3-5-6-7-11-19(4-2)20(23)22-16-14-21(15-17-22)13-12-18-9-8-10-18/h12,19H,3-11,13-17H2,1-2H3
InChIKeyBNYZQIIHNWNXSY-UHFFFAOYSA-N
MW320.52 g/mol
LogP4.24
Rot. Bonds9

About 1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one

1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one (PubChem CID 134591316) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one.

Molecular Properties

Compound Name1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one
PubChem CID134591316
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one
SMILESCCCCCCC(CC)C(=O)N1CCN(CC=C2CCC2)CC1
InChIInChI=1S/C20H36N2O/c1-3-5-6-7-11-19(4-2)20(23)22-16-14-21(15-17-22)13-12-18-9-8-10-18/h12,19H,3-11,13-17H2,1-2H3
InChIKeyBNYZQIIHNWNXSY-UHFFFAOYSA-N
XLogP4.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one?
The IUPAC name of 1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one (CID 134591316) is 1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one.
What is the SMILES notation for 1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one?
The canonical SMILES for 1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one is CCCCCCC(CC)C(=O)N1CCN(CC=C2CCC2)CC1.
What is the InChIKey of 1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one?
The InChIKey is BNYZQIIHNWNXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O/c1-3-5-6-7-11-19(4-2)20(23)22-16-14-21(15-17-22)13-12-18-9-8-10-18/h12,19H,3-11,13-17H2,1-2H3.
What are the key properties of 1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one?
1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one has a molecular weight of 320.52 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one is sourced from PubChem (CID 134591316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).