(E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine

C18H21ClN4O2 — CID 11820879

IUPAC(E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine
SMILESCO/N=C/c1cccc(OCC2CCN(c3ccc(Cl)nn3)CC2)c1
InChIInChI=1S/C18H21ClN4O2/c1-24-20-12-15-3-2-4-16(11-15)25-13-14-7-9-23(10-8-14)18-6-5-17(19)21-22-18/h2-6,11-12,14H,7-10,13H2,1H3/b20-12+
InChIKeyFWUOOJUCYOSOIF-UDWIEESQSA-N
MW360.85 g/mol
LogP3.41
Rot. Bonds6

About (E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine

(E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine (PubChem CID 11820879) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine
PubChem CID11820879
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine
SMILESCO/N=C/c1cccc(OCC2CCN(c3ccc(Cl)nn3)CC2)c1
InChIInChI=1S/C18H21ClN4O2/c1-24-20-12-15-3-2-4-16(11-15)25-13-14-7-9-23(10-8-14)18-6-5-17(19)21-22-18/h2-6,11-12,14H,7-10,13H2,1H3/b20-12+
InChIKeyFWUOOJUCYOSOIF-UDWIEESQSA-N
XLogP3.41
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine (CID 11820879) is (E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine is CO/N=C/c1cccc(OCC2CCN(c3ccc(Cl)nn3)CC2)c1.
What is the InChIKey of (E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine?
The InChIKey is FWUOOJUCYOSOIF-UDWIEESQSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-24-20-12-15-3-2-4-16(11-15)25-13-14-7-9-23(10-8-14)18-6-5-17(19)21-22-18/h2-6,11-12,14H,7-10,13H2,1H3/b20-12+.
What are the key properties of (E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine?
(E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine has a molecular weight of 360.85 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 11820879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).