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

C20H28N2O2 — CID 72543909

IUPAC[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)N2CCN(C)CC2)co1
InChIInChI=1S/C20H28N2O2/c1-5-16(2)7-6-8-17(3)13-19-14-18(15-24-19)20(23)22-11-9-21(4)10-12-22/h5,7,13-15H,1,6,8-12H2,2-4H3/b16-7-,17-13+
InChIKeyNODIOENRLLUOBK-PPRHCINDSA-N
MW328.46 g/mol
LogP3.98
Rot. Bonds6

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

[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 72543909) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID72543909
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)N2CCN(C)CC2)co1
InChIInChI=1S/C20H28N2O2/c1-5-16(2)7-6-8-17(3)13-19-14-18(15-24-19)20(23)22-11-9-21(4)10-12-22/h5,7,13-15H,1,6,8-12H2,2-4H3/b16-7-,17-13+
InChIKeyNODIOENRLLUOBK-PPRHCINDSA-N
XLogP3.98
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.98
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-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 72543909) is [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone is C=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)N2CCN(C)CC2)co1.
What is the InChIKey of [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NODIOENRLLUOBK-PPRHCINDSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-5-16(2)7-6-8-17(3)13-19-14-18(15-24-19)20(23)22-11-9-21(4)10-12-22/h5,7,13-15H,1,6,8-12H2,2-4H3/b16-7-,17-13+.
What are the key properties of [5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[(1E,5Z)-2,6-dimethylocta-1,5,7-trienyl]furan-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 328.46 g/mol, XLogP of 3.98, 6 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-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 72543909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).