2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide

C22H21N3O4 — CID 121051243

IUPAC2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)NCCCc1ccccc1
InChIInChI=1S/C22H21N3O4/c26-21(23-12-4-7-16-5-2-1-3-6-16)14-25-22(27)11-9-18(24-25)17-8-10-19-20(13-17)29-15-28-19/h1-3,5-6,8-11,13H,4,7,12,14-15H2,(H,23,26)
InChIKeyDJBPMTYLZYFFJC-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.39
Rot. Bonds7

About 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 121051243) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID121051243
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide
SMILESO=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)NCCCc1ccccc1
InChIInChI=1S/C22H21N3O4/c26-21(23-12-4-7-16-5-2-1-3-6-16)14-25-22(27)11-9-18(24-25)17-8-10-19-20(13-17)29-15-28-19/h1-3,5-6,8-11,13H,4,7,12,14-15H2,(H,23,26)
InChIKeyDJBPMTYLZYFFJC-UHFFFAOYSA-N
XLogP2.39
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 7664012
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide
CID 121051210
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(6-oxopyridazin-1-yl)ethyl]acetamide
CID 121051226
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121051180
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 121051229
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 7663979
2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-(2-phenylethyl)acetamide
CID 7664506
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
6-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)pyridazin-3-one
CID 7663844
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 23612570
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376457

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide (CID 121051243) is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide is O=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)NCCCc1ccccc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is DJBPMTYLZYFFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-21(23-12-4-7-16-5-2-1-3-6-16)14-25-22(27)11-9-18(24-25)17-8-10-19-20(13-17)29-15-28-19/h1-3,5-6,8-11,13H,4,7,12,14-15H2,(H,23,26).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide?
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 121051243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).