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

C20H23ClN4O2 — CID 5273152

IUPAC1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine
SMILESC=CCON=Cc1ccc(OCC2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIInChI=1S/C20H23ClN4O2/c1-2-13-27-22-14-16-3-5-18(6-4-16)26-15-17-9-11-25(12-10-17)20-8-7-19(21)23-24-20/h2-8,14,17H,1,9-13,15H2
InChIKeyLRGABKCNPKPHCN-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.96
Rot. Bonds8

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

1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine (PubChem CID 5273152) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine.

Molecular Properties

Compound Name1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine
PubChem CID5273152
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine
SMILESC=CCON=Cc1ccc(OCC2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIInChI=1S/C20H23ClN4O2/c1-2-13-27-22-14-16-3-5-18(6-4-16)26-15-17-9-11-25(12-10-17)20-8-7-19(21)23-24-20/h2-8,14,17H,1,9-13,15H2
InChIKeyLRGABKCNPKPHCN-UHFFFAOYSA-N
XLogP3.96
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.96
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-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine?
The IUPAC name of 1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine (CID 5273152) is 1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine.
What is the SMILES notation for 1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine?
The canonical SMILES for 1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine is C=CCON=Cc1ccc(OCC2CCN(c3ccc(Cl)nn3)CC2)cc1.
What is the InChIKey of 1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine?
The InChIKey is LRGABKCNPKPHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-2-13-27-22-14-16-3-5-18(6-4-16)26-15-17-9-11-25(12-10-17)20-8-7-19(21)23-24-20/h2-8,14,17H,1,9-13,15H2.
What are the key properties of 1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine?
1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine has a molecular weight of 386.88 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]methoxy]phenyl]-N-prop-2-enoxymethanimine is sourced from PubChem (CID 5273152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).