6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine

C21H21N3O5 — CID 6411219

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine
SMILESCOc1cc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O5/c1-25-18-11-14(12-19(26-2)21(18)27-3)22-20-7-5-15(23-24-20)13-4-6-16-17(10-13)29-9-8-28-16/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)
InChIKeyIVGOEIWKTQWZGM-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.68
Rot. Bonds6

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine (PubChem CID 6411219) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine
PubChem CID6411219
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine
SMILESCOc1cc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O5/c1-25-18-11-14(12-19(26-2)21(18)27-3)22-20-7-5-15(23-24-20)13-4-6-16-17(10-13)29-9-8-28-16/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)
InChIKeyIVGOEIWKTQWZGM-UHFFFAOYSA-N
XLogP3.68
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine (CID 6411219) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine is COc1cc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc(OC)c1OC.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine?
The InChIKey is IVGOEIWKTQWZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-25-18-11-14(12-19(26-2)21(18)27-3)22-20-7-5-15(23-24-20)13-4-6-16-17(10-13)29-9-8-28-16/h4-7,10-12H,8-9H2,1-3H3,(H,22,24).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine has a molecular weight of 395.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4,5-trimethoxyphenyl)pyridazin-3-amine is sourced from PubChem (CID 6411219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).