N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide

C26H22N4O3 — CID 50778639

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide
SMILESCc1ccc(-c2ccc(Nc3cccc(C(=O)Nc4ccc5c(c4)OCCO5)c3)nn2)cc1
InChIInChI=1S/C26H22N4O3/c1-17-5-7-18(8-6-17)22-10-12-25(30-29-22)27-20-4-2-3-19(15-20)26(31)28-21-9-11-23-24(16-21)33-14-13-32-23/h2-12,15-16H,13-14H2,1H3,(H,27,30)(H,28,31)
InChIKeyRWGIXKCJRZVAQF-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.22
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide (PubChem CID 50778639) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide
PubChem CID50778639
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide
SMILESCc1ccc(-c2ccc(Nc3cccc(C(=O)Nc4ccc5c(c4)OCCO5)c3)nn2)cc1
InChIInChI=1S/C26H22N4O3/c1-17-5-7-18(8-6-17)22-10-12-25(30-29-22)27-20-4-2-3-19(15-20)26(31)28-21-9-11-23-24(16-21)33-14-13-32-23/h2-12,15-16H,13-14H2,1H3,(H,27,30)(H,28,31)
InChIKeyRWGIXKCJRZVAQF-UHFFFAOYSA-N
XLogP5.22
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-pyridinyl]-4-methylbenzamide
CID 113021649
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyridazin-3-yl]amino]benzamide
CID 46322454
N-(3-methoxyphenyl)-3-[[6-(3-methylphenyl)pyridazin-3-yl]amino]benzamide
CID 46322365
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 50816257
N-[6-(3-methylanilino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113045734
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethylbutanoylamino)benzamide
CID 2218416
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(4-methoxyphenoxy)pyridazin-3-yl]benzamide
CID 46387014
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)pyridine-3-carboxamide
CID 53010752
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2,5-dimethylphenyl)pyridine-4-carboxamide
CID 109176631
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-methylphenyl)pyridine-2,4-dicarboxamide
CID 109091385

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide (CID 50778639) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide is Cc1ccc(-c2ccc(Nc3cccc(C(=O)Nc4ccc5c(c4)OCCO5)c3)nn2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide?
The InChIKey is RWGIXKCJRZVAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-17-5-7-18(8-6-17)22-10-12-25(30-29-22)27-20-4-2-3-19(15-20)26(31)28-21-9-11-23-24(16-21)33-14-13-32-23/h2-12,15-16H,13-14H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide has a molecular weight of 438.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-methylphenyl)pyridazin-3-yl]amino]benzamide is sourced from PubChem (CID 50778639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).