N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide

C28H26N4O6 — CID 46001005

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide
SMILESCOc1cc(C)ccc1Oc1cnn(C)c(=O)c1Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H26N4O6/c1-17-7-9-22(23(11-17)35-3)38-25-15-30-32(2)28(34)26(25)31-20-6-4-5-19(13-20)27(33)29-14-18-8-10-21-24(12-18)37-16-36-21/h4-13,15,31H,14,16H2,1-3H3,(H,29,33)
InChIKeyNNXAAXLFOAUQRM-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.29
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide (PubChem CID 46001005) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide
PubChem CID46001005
Molecular FormulaC28H26N4O6
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide
SMILESCOc1cc(C)ccc1Oc1cnn(C)c(=O)c1Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H26N4O6/c1-17-7-9-22(23(11-17)35-3)38-25-15-30-32(2)28(34)26(25)31-20-6-4-5-19(13-20)27(33)29-14-18-8-10-21-24(12-18)37-16-36-21/h4-13,15,31H,14,16H2,1-3H3,(H,29,33)
InChIKeyNNXAAXLFOAUQRM-UHFFFAOYSA-N
XLogP4.29
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-butan-2-yl-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide
CID 46001003
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105833
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 10110663
3-[[5-(4-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 42830831
3-[[5-(4-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 83283817
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 48650473
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylanilino)pyridine-3-carboxamide
CID 109234600
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051273
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109234623

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide (CID 46001005) is N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide is COc1cc(C)ccc1Oc1cnn(C)c(=O)c1Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide?
The InChIKey is NNXAAXLFOAUQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6/c1-17-7-9-22(23(11-17)35-3)38-25-15-30-32(2)28(34)26(25)31-20-6-4-5-19(13-20)27(33)29-14-18-8-10-21-24(12-18)37-16-36-21/h4-13,15,31H,14,16H2,1-3H3,(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide has a molecular weight of 514.54 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 46001005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).