(E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine

C20H26N4O2 — CID 11820871

IUPAC(E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine
SMILESCCO/N=C/c1ccc(OCCC2CCN(c3cccnn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-2-26-22-16-18-5-7-19(8-6-18)25-15-11-17-9-13-24(14-10-17)20-4-3-12-21-23-20/h3-8,12,16-17H,2,9-11,13-15H2,1H3/b22-16+
InChIKeyJALHMPOKXVHOAA-CJLVFECKSA-N
MW354.45 g/mol
LogP3.53
Rot. Bonds8

About (E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine

(E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine (PubChem CID 11820871) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine
PubChem CID11820871
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine
SMILESCCO/N=C/c1ccc(OCCC2CCN(c3cccnn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-2-26-22-16-18-5-7-19(8-6-18)25-15-11-17-9-13-24(14-10-17)20-4-3-12-21-23-20/h3-8,12,16-17H,2,9-11,13-15H2,1H3/b22-16+
InChIKeyJALHMPOKXVHOAA-CJLVFECKSA-N
XLogP3.53
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.53
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)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine?
The IUPAC name of (E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine (CID 11820871) is (E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine?
The canonical SMILES for (E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine is CCO/N=C/c1ccc(OCCC2CCN(c3cccnn3)CC2)cc1.
What is the InChIKey of (E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine?
The InChIKey is JALHMPOKXVHOAA-CJLVFECKSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-26-22-16-18-5-7-19(8-6-18)25-15-11-17-9-13-24(14-10-17)20-4-3-12-21-23-20/h3-8,12,16-17H,2,9-11,13-15H2,1H3/b22-16+.
What are the key properties of (E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine?
(E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine has a molecular weight of 354.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine is sourced from PubChem (CID 11820871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).