1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine

C21H34FN3 — CID 143280157

IUPAC1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine
SMILESC=C/C(C)=C\C(F)=C(/C=C)CN1CCC(N2CCNCC2CC)CC1
InChIInChI=1S/C21H34FN3/c1-5-17(4)14-21(22)18(6-2)16-24-11-8-20(9-12-24)25-13-10-23-15-19(25)7-3/h5-6,14,19-20,23H,1-2,7-13,15-16H2,3-4H3/b17-14-,21-18-
InChIKeyDZVWQZFYRIIIRQ-AVOLQQPTSA-N
MW347.52 g/mol
LogP3.68
Rot. Bonds7

About 1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine

1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine (PubChem CID 143280157) has the molecular formula C21H34FN3 and a molecular weight of 347.52 g/mol. Its IUPAC name is 1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine.

Molecular Properties

Compound Name1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine
PubChem CID143280157
Molecular FormulaC21H34FN3
Molecular Weight347.52 g/mol
Exact Mass347.27
IUPAC Name1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine
SMILESC=C/C(C)=C\C(F)=C(/C=C)CN1CCC(N2CCNCC2CC)CC1
InChIInChI=1S/C21H34FN3/c1-5-17(4)14-21(22)18(6-2)16-24-11-8-20(9-12-24)25-13-10-23-15-19(25)7-3/h5-6,14,19-20,23H,1-2,7-13,15-16H2,3-4H3/b17-14-,21-18-
InChIKeyDZVWQZFYRIIIRQ-AVOLQQPTSA-N
XLogP3.68
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
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 1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine?
The IUPAC name of 1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine (CID 143280157) is 1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine.
What is the SMILES notation for 1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine?
The canonical SMILES for 1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine is C=C/C(C)=C\C(F)=C(/C=C)CN1CCC(N2CCNCC2CC)CC1.
What is the InChIKey of 1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine?
The InChIKey is DZVWQZFYRIIIRQ-AVOLQQPTSA-N. The full InChI is InChI=1S/C21H34FN3/c1-5-17(4)14-21(22)18(6-2)16-24-11-8-20(9-12-24)25-13-10-23-15-19(25)7-3/h5-6,14,19-20,23H,1-2,7-13,15-16H2,3-4H3/b17-14-,21-18-.
What are the key properties of 1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine?
1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine has a molecular weight of 347.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2Z,4Z)-2-ethenyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]-2-ethylpiperazine is sourced from PubChem (CID 143280157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).