[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone

C21H30N2O2 — CID 72543910

IUPAC[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESC=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)N2CCN(CC)CC2)co1
InChIInChI=1S/C21H30N2O2/c1-5-17(3)8-7-9-18(4)14-20-15-19(16-25-20)21(24)23-12-10-22(6-2)11-13-23/h5,8,14-16H,1,6-7,9-13H2,2-4H3/b17-8-,18-14+
InChIKeyPREPUTJROSKPDO-UZCYSTGLSA-N
MW342.48 g/mol
LogP4.37
Rot. Bonds7

About [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone

[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 72543910) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID72543910
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESC=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)N2CCN(CC)CC2)co1
InChIInChI=1S/C21H30N2O2/c1-5-17(3)8-7-9-18(4)14-20-15-19(16-25-20)21(24)23-12-10-22(6-2)11-13-23/h5,8,14-16H,1,6-7,9-13H2,2-4H3/b17-8-,18-14+
InChIKeyPREPUTJROSKPDO-UZCYSTGLSA-N
XLogP4.37
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone (CID 72543910) is [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone is C=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)N2CCN(CC)CC2)co1.
What is the InChIKey of [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is PREPUTJROSKPDO-UZCYSTGLSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-5-17(3)8-7-9-18(4)14-20-15-19(16-25-20)21(24)23-12-10-22(6-2)11-13-23/h5,8,14-16H,1,6-7,9-13H2,2-4H3/b17-8-,18-14+.
What are the key properties of [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone?
[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 342.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 72543910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).