2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone

C14H22N2O3 — CID 122521310

IUPAC2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone
SMILESC=C/C(=C\C=C(/C)OC)OCC(=O)N1CCNCC1
InChIInChI=1S/C14H22N2O3/c1-4-13(6-5-12(2)18-3)19-11-14(17)16-9-7-15-8-10-16/h4-6,15H,1,7-11H2,2-3H3/b12-5+,13-6+
InChIKeyZJVWPRYACRMIMK-BYDSPXIWSA-N
MW266.34 g/mol
LogP1.05
Rot. Bonds6

About 2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone

2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone (PubChem CID 122521310) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone
PubChem CID122521310
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone
SMILESC=C/C(=C\C=C(/C)OC)OCC(=O)N1CCNCC1
InChIInChI=1S/C14H22N2O3/c1-4-13(6-5-12(2)18-3)19-11-14(17)16-9-7-15-8-10-16/h4-6,15H,1,7-11H2,2-3H3/b12-5+,13-6+
InChIKeyZJVWPRYACRMIMK-BYDSPXIWSA-N
XLogP1.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone (CID 122521310) is 2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone is C=C/C(=C\C=C(/C)OC)OCC(=O)N1CCNCC1.
What is the InChIKey of 2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone?
The InChIKey is ZJVWPRYACRMIMK-BYDSPXIWSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-13(6-5-12(2)18-3)19-11-14(17)16-9-7-15-8-10-16/h4-6,15H,1,7-11H2,2-3H3/b12-5+,13-6+.
What are the key properties of 2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone?
2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone has a molecular weight of 266.34 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-1-piperazin-1-ylethanone is sourced from PubChem (CID 122521310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).