N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide

C22H23N3O4 — CID 4307363

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide
SMILESCc1ccc(C2=CCC(=O)N(CCC(=O)NCc3ccc4c(c3)OCO4)N2)cc1
InChIInChI=1S/C22H23N3O4/c1-15-2-5-17(6-3-15)18-7-9-22(27)25(24-18)11-10-21(26)23-13-16-4-8-19-20(12-16)29-14-28-19/h2-8,12,24H,9-11,13-14H2,1H3,(H,23,26)
InChIKeyFAEXPMIEPAXSKZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.51
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide (PubChem CID 4307363) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide
PubChem CID4307363
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide
SMILESCc1ccc(C2=CCC(=O)N(CCC(=O)NCc3ccc4c(c3)OCO4)N2)cc1
InChIInChI=1S/C22H23N3O4/c1-15-2-5-17(6-3-15)18-7-9-22(27)25(24-18)11-10-21(26)23-13-16-4-8-19-20(12-16)29-14-28-19/h2-8,12,24H,9-11,13-14H2,1H3,(H,23,26)
InChIKeyFAEXPMIEPAXSKZ-UHFFFAOYSA-N
XLogP2.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 27658884
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N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide (CID 4307363) is N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide is Cc1ccc(C2=CCC(=O)N(CCC(=O)NCc3ccc4c(c3)OCO4)N2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide?
The InChIKey is FAEXPMIEPAXSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-2-5-17(6-3-15)18-7-9-22(27)25(24-18)11-10-21(26)23-13-16-4-8-19-20(12-16)29-14-28-19/h2-8,12,24H,9-11,13-14H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide has a molecular weight of 393.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]propanamide is sourced from PubChem (CID 4307363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).