2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one

C13H23N3O2 — CID 55155306

IUPAC2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one
SMILESCCOCCCCNCCn1nc(C)ccc1=O
InChIInChI=1S/C13H23N3O2/c1-3-18-11-5-4-8-14-9-10-16-13(17)7-6-12(2)15-16/h6-7,14H,3-5,8-11H2,1-2H3
InChIKeyZHXQPEQLMJYOQE-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.96
Rot. Bonds9

About 2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one

2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one (PubChem CID 55155306) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one
PubChem CID55155306
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one
SMILESCCOCCCCNCCn1nc(C)ccc1=O
InChIInChI=1S/C13H23N3O2/c1-3-18-11-5-4-8-14-9-10-16-13(17)7-6-12(2)15-16/h6-7,14H,3-5,8-11H2,1-2H3
InChIKeyZHXQPEQLMJYOQE-UHFFFAOYSA-N
XLogP0.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one (CID 55155306) is 2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one is CCOCCCCNCCn1nc(C)ccc1=O.
What is the InChIKey of 2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one?
The InChIKey is ZHXQPEQLMJYOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-18-11-5-4-8-14-9-10-16-13(17)7-6-12(2)15-16/h6-7,14H,3-5,8-11H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one?
2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one has a molecular weight of 253.35 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxybutylamino)ethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 55155306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).