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

C17H23N3O2 — CID 82419519

IUPAC3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one
SMILESCCCCNCc1nn(-c2ccccc2OC)c(C)cc1=O
InChIInChI=1S/C17H23N3O2/c1-4-5-10-18-12-14-16(21)11-13(2)20(19-14)15-8-6-7-9-17(15)22-3/h6-9,11,18H,4-5,10,12H2,1-3H3
InChIKeySIWPPZCMIVIUIK-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.44
Rot. Bonds7

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

3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one (PubChem CID 82419519) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one
PubChem CID82419519
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one
SMILESCCCCNCc1nn(-c2ccccc2OC)c(C)cc1=O
InChIInChI=1S/C17H23N3O2/c1-4-5-10-18-12-14-16(21)11-13(2)20(19-14)15-8-6-7-9-17(15)22-3/h6-9,11,18H,4-5,10,12H2,1-3H3
InChIKeySIWPPZCMIVIUIK-UHFFFAOYSA-N
XLogP2.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.44
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 3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one (CID 82419519) is 3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one is CCCCNCc1nn(-c2ccccc2OC)c(C)cc1=O.
What is the InChIKey of 3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one?
The InChIKey is SIWPPZCMIVIUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-5-10-18-12-14-16(21)11-13(2)20(19-14)15-8-6-7-9-17(15)22-3/h6-9,11,18H,4-5,10,12H2,1-3H3.
What are the key properties of 3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one?
3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one has a molecular weight of 301.39 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 82419519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).