2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide

C24H32N4O3 — CID 58812482

IUPAC2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide
SMILESC=CCc1c(-c2cccc(OC)c2)cnn(CC(=O)NCCCN2CCCCC2)c1=O
InChIInChI=1S/C24H32N4O3/c1-3-9-21-22(19-10-7-11-20(16-19)31-2)17-26-28(24(21)30)18-23(29)25-12-8-15-27-13-5-4-6-14-27/h3,7,10-11,16-17H,1,4-6,8-9,12-15,18H2,2H3,(H,25,29)
InChIKeySWAQHJLIKKDSBN-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.64
Rot. Bonds10

About 2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide

2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide (PubChem CID 58812482) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide
PubChem CID58812482
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide
SMILESC=CCc1c(-c2cccc(OC)c2)cnn(CC(=O)NCCCN2CCCCC2)c1=O
InChIInChI=1S/C24H32N4O3/c1-3-9-21-22(19-10-7-11-20(16-19)31-2)17-26-28(24(21)30)18-23(29)25-12-8-15-27-13-5-4-6-14-27/h3,7,10-11,16-17H,1,4-6,8-9,12-15,18H2,2H3,(H,25,29)
InChIKeySWAQHJLIKKDSBN-UHFFFAOYSA-N
XLogP2.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide?
The IUPAC name of 2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide (CID 58812482) is 2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide is C=CCc1c(-c2cccc(OC)c2)cnn(CC(=O)NCCCN2CCCCC2)c1=O.
What is the InChIKey of 2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide?
The InChIKey is SWAQHJLIKKDSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-3-9-21-22(19-10-7-11-20(16-19)31-2)17-26-28(24(21)30)18-23(29)25-12-8-15-27-13-5-4-6-14-27/h3,7,10-11,16-17H,1,4-6,8-9,12-15,18H2,2H3,(H,25,29).
What are the key properties of 2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide?
2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide has a molecular weight of 424.55 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)-6-oxo-5-prop-2-enylpyridazin-1-yl]-N-(3-piperidin-1-ylpropyl)acetamide is sourced from PubChem (CID 58812482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).