6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine

C16H18N4O3 — CID 10267639

IUPAC6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine
SMILESCCOc1ccc(N/N=C/c2ccc(OCC3CO3)cc2)nn1
InChIInChI=1S/C16H18N4O3/c1-2-21-16-8-7-15(19-20-16)18-17-9-12-3-5-13(6-4-12)22-10-14-11-23-14/h3-9,14H,2,10-11H2,1H3,(H,18,19)/b17-9+
InChIKeySMSSIHJBDGBTOK-RQZCQDPDSA-N
MW314.35 g/mol
LogP2.10
Rot. Bonds8

About 6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine

6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine (PubChem CID 10267639) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine.

Molecular Properties

Compound Name6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine
PubChem CID10267639
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine
SMILESCCOc1ccc(N/N=C/c2ccc(OCC3CO3)cc2)nn1
InChIInChI=1S/C16H18N4O3/c1-2-21-16-8-7-15(19-20-16)18-17-9-12-3-5-13(6-4-12)22-10-14-11-23-14/h3-9,14H,2,10-11H2,1H3,(H,18,19)/b17-9+
InChIKeySMSSIHJBDGBTOK-RQZCQDPDSA-N
XLogP2.10
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine?
The IUPAC name of 6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine (CID 10267639) is 6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine.
What is the SMILES notation for 6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine?
The canonical SMILES for 6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine is CCOc1ccc(N/N=C/c2ccc(OCC3CO3)cc2)nn1.
What is the InChIKey of 6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine?
The InChIKey is SMSSIHJBDGBTOK-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-21-16-8-7-15(19-20-16)18-17-9-12-3-5-13(6-4-12)22-10-14-11-23-14/h3-9,14H,2,10-11H2,1H3,(H,18,19)/b17-9+.
What are the key properties of 6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine?
6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine has a molecular weight of 314.35 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[(E)-[4-(oxiran-2-ylmethoxy)phenyl]methylideneamino]pyridazin-3-amine is sourced from PubChem (CID 10267639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).