3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one

C18H25N3O — CID 82419883

IUPAC3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one
SMILESCCCCNCc1nn(-c2ccccc2CC)c(C)cc1=O
InChIInChI=1S/C18H25N3O/c1-4-6-11-19-13-16-18(22)12-14(3)21(20-16)17-10-8-7-9-15(17)5-2/h7-10,12,19H,4-6,11,13H2,1-3H3
InChIKeyKZIXKLMEIURFRO-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.99
Rot. Bonds7

About 3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one

3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one (PubChem CID 82419883) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one
PubChem CID82419883
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one
SMILESCCCCNCc1nn(-c2ccccc2CC)c(C)cc1=O
InChIInChI=1S/C18H25N3O/c1-4-6-11-19-13-16-18(22)12-14(3)21(20-16)17-10-8-7-9-15(17)5-2/h7-10,12,19H,4-6,11,13H2,1-3H3
InChIKeyKZIXKLMEIURFRO-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one (CID 82419883) is 3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one is CCCCNCc1nn(-c2ccccc2CC)c(C)cc1=O.
What is the InChIKey of 3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one?
The InChIKey is KZIXKLMEIURFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-4-6-11-19-13-16-18(22)12-14(3)21(20-16)17-10-8-7-9-15(17)5-2/h7-10,12,19H,4-6,11,13H2,1-3H3.
What are the key properties of 3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one?
3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one has a molecular weight of 299.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 82419883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).