1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine

C22H27ClN4O2 — CID 87905373

IUPAC1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine
SMILESC=CCON=Cc1ccc(OCCCC2CCCN(c3ccc(Cl)nn3)C2)cc1
InChIInChI=1S/C22H27ClN4O2/c1-2-14-29-24-16-18-7-9-20(10-8-18)28-15-4-6-19-5-3-13-27(17-19)22-12-11-21(23)25-26-22/h2,7-12,16,19H,1,3-6,13-15,17H2
InChIKeyLUJIWEIFMXXXSB-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.74
Rot. Bonds10

About 1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine

1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine (PubChem CID 87905373) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine.

Molecular Properties

Compound Name1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine
PubChem CID87905373
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine
SMILESC=CCON=Cc1ccc(OCCCC2CCCN(c3ccc(Cl)nn3)C2)cc1
InChIInChI=1S/C22H27ClN4O2/c1-2-14-29-24-16-18-7-9-20(10-8-18)28-15-4-6-19-5-3-13-27(17-19)22-12-11-21(23)25-26-22/h2,7-12,16,19H,1,3-6,13-15,17H2
InChIKeyLUJIWEIFMXXXSB-UHFFFAOYSA-N
XLogP4.74
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine?
The IUPAC name of 1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine (CID 87905373) is 1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine.
What is the SMILES notation for 1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine?
The canonical SMILES for 1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine is C=CCON=Cc1ccc(OCCCC2CCCN(c3ccc(Cl)nn3)C2)cc1.
What is the InChIKey of 1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine?
The InChIKey is LUJIWEIFMXXXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-2-14-29-24-16-18-7-9-20(10-8-18)28-15-4-6-19-5-3-13-27(17-19)22-12-11-21(23)25-26-22/h2,7-12,16,19H,1,3-6,13-15,17H2.
What are the key properties of 1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine?
1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine has a molecular weight of 414.94 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[1-(6-chloropyridazin-3-yl)piperidin-3-yl]propoxy]phenyl]-N-prop-2-enoxymethanimine is sourced from PubChem (CID 87905373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).