(E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine

C19H22FN3O2 — CID 11267902

IUPAC(E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine
SMILESCO/N=C(/CN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2/c1-25-21-18(15-5-7-17(20)8-6-15)14-22-12-9-16(10-13-22)19-4-2-3-11-23(19)24/h2-8,11,16H,9-10,12-14H2,1H3/b21-18-
InChIKeyFRVOHAQBKHBMNF-UZYVYHOESA-N
MW343.40 g/mol
LogP2.69
Rot. Bonds5

About (E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine

(E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine (PubChem CID 11267902) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine
PubChem CID11267902
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name(E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine
SMILESCO/N=C(/CN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2/c1-25-21-18(15-5-7-17(20)8-6-15)14-22-12-9-16(10-13-22)19-4-2-3-11-23(19)24/h2-8,11,16H,9-10,12-14H2,1H3/b21-18-
InChIKeyFRVOHAQBKHBMNF-UZYVYHOESA-N
XLogP2.69
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine?
The IUPAC name of (E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine (CID 11267902) is (E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine?
The canonical SMILES for (E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine is CO/N=C(/CN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine?
The InChIKey is FRVOHAQBKHBMNF-UZYVYHOESA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-25-21-18(15-5-7-17(20)8-6-15)14-22-12-9-16(10-13-22)19-4-2-3-11-23(19)24/h2-8,11,16H,9-10,12-14H2,1H3/b21-18-.
What are the key properties of (E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine?
(E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine has a molecular weight of 343.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine is sourced from PubChem (CID 11267902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).