1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide

C23H22N4O5 — CID 41248071

IUPAC1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1C
InChIInChI=1S/C23H22N4O5/c1-14-3-5-17(9-15(14)2)25-23(30)18-6-8-22(29)27(26-18)12-21(28)24-11-16-4-7-19-20(10-16)32-13-31-19/h3-10H,11-13H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyYGOISRJMWYXPIZ-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.16
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 41248071) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID41248071
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1C
InChIInChI=1S/C23H22N4O5/c1-14-3-5-17(9-15(14)2)25-23(30)18-6-8-22(29)27(26-18)12-21(28)24-11-16-4-7-19-20(10-16)32-13-31-19/h3-10H,11-13H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyYGOISRJMWYXPIZ-UHFFFAOYSA-N
XLogP2.16
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide with MolForge

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Related Compounds

1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 41248150
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 645271
N-(3,4-dimethylphenyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248087
N-(1,3-benzodioxol-5-yl)-2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]acetamide
CID 7672290
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 41247883
N-(3,4-dimethylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248044
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909803
1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 41248050
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798538
1-[3-(cyclopropylamino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066171
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide (CID 41248071) is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is YGOISRJMWYXPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-14-3-5-17(9-15(14)2)25-23(30)18-6-8-22(29)27(26-18)12-21(28)24-11-16-4-7-19-20(10-16)32-13-31-19/h3-10H,11-13H2,1-2H3,(H,24,28)(H,25,30).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide?
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 434.45 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 41248071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).