1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine

C26H30F2N2O — CID 143925082

IUPAC1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine
SMILESC=C/C(=C\N=C(/C)N1CCC(COc2c(F)cc(-c3ccccc3)cc2F)CC1)CC
InChIInChI=1S/C26H30F2N2O/c1-4-20(5-2)17-29-19(3)30-13-11-21(12-14-30)18-31-26-24(27)15-23(16-25(26)28)22-9-7-6-8-10-22/h4,6-10,15-17,21H,1,5,11-14,18H2,2-3H3/b20-17+,29-19+
InChIKeySIURVKJKHNMVLE-HJALPQAUSA-N
MW424.54 g/mol
LogP6.62
Rot. Bonds7

About 1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine

1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine (PubChem CID 143925082) has the molecular formula C26H30F2N2O and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound Name1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine
PubChem CID143925082
Molecular FormulaC26H30F2N2O
Molecular Weight424.54 g/mol
Exact Mass424.23
IUPAC Name1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine
SMILESC=C/C(=C\N=C(/C)N1CCC(COc2c(F)cc(-c3ccccc3)cc2F)CC1)CC
InChIInChI=1S/C26H30F2N2O/c1-4-20(5-2)17-29-19(3)30-13-11-21(12-14-30)18-31-26-24(27)15-23(16-25(26)28)22-9-7-6-8-10-22/h4,6-10,15-17,21H,1,5,11-14,18H2,2-3H3/b20-17+,29-19+
InChIKeySIURVKJKHNMVLE-HJALPQAUSA-N
XLogP6.62
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine?
The IUPAC name of 1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine (CID 143925082) is 1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine.
What is the SMILES notation for 1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine?
The canonical SMILES for 1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine is C=C/C(=C\N=C(/C)N1CCC(COc2c(F)cc(-c3ccccc3)cc2F)CC1)CC.
What is the InChIKey of 1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine?
The InChIKey is SIURVKJKHNMVLE-HJALPQAUSA-N. The full InChI is InChI=1S/C26H30F2N2O/c1-4-20(5-2)17-29-19(3)30-13-11-21(12-14-30)18-31-26-24(27)15-23(16-25(26)28)22-9-7-6-8-10-22/h4,6-10,15-17,21H,1,5,11-14,18H2,2-3H3/b20-17+,29-19+.
What are the key properties of 1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine?
1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine has a molecular weight of 424.54 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-difluoro-4-phenylphenoxy)methyl]piperidin-1-yl]-N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 143925082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).