N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide

C24H22N4O3 — CID 87534362

IUPACN-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide
SMILESCC(C)(C)c1ccc(N(C=O)c2cn3nc(-c4ccc5c(c4)OCO5)ccc3n2)cc1
InChIInChI=1S/C24H22N4O3/c1-24(2,3)17-5-7-18(8-6-17)27(14-29)23-13-28-22(25-23)11-9-19(26-28)16-4-10-20-21(12-16)31-15-30-20/h4-14H,15H2,1-3H3
InChIKeyNYBCNLYPZWGCSG-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.72
Rot. Bonds4

About N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide

N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide (PubChem CID 87534362) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide
PubChem CID87534362
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC NameN-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide
SMILESCC(C)(C)c1ccc(N(C=O)c2cn3nc(-c4ccc5c(c4)OCO5)ccc3n2)cc1
InChIInChI=1S/C24H22N4O3/c1-24(2,3)17-5-7-18(8-6-17)27(14-29)23-13-28-22(25-23)11-9-19(26-28)16-4-10-20-21(12-16)31-15-30-20/h4-14H,15H2,1-3H3
InChIKeyNYBCNLYPZWGCSG-UHFFFAOYSA-N
XLogP4.72
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-b]pyridazine
CID 15749997
2-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenyl)sulfanylimidazo[1,2-b]pyridazine
CID 10762137
2-(1,3-benzodioxol-5-yl)-6-(2-methoxyethoxy)imidazo[1,2-b]pyridazine
CID 11771382
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765
6-(1,3-benzodioxol-5-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 107646923
6-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]pyridazin-3-one
CID 7664039
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376457
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde
CID 83918199
N-(1,3-benzodioxol-5-yl)-N-methylformamide
CID 10261671
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide
CID 22581675

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide (CID 87534362) is N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide is CC(C)(C)c1ccc(N(C=O)c2cn3nc(-c4ccc5c(c4)OCO5)ccc3n2)cc1.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide?
The InChIKey is NYBCNLYPZWGCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-24(2,3)17-5-7-18(8-6-17)27(14-29)23-13-28-22(25-23)11-9-19(26-28)16-4-10-20-21(12-16)31-15-30-20/h4-14H,15H2,1-3H3.
What are the key properties of N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide?
N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide has a molecular weight of 414.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(4-tert-butylphenyl)formamide is sourced from PubChem (CID 87534362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).