N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide

C25H26N4O4 — CID 43992237

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide
SMILESO=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1
InChIInChI=1S/C25H26N4O4/c30-25(16-31-20-9-11-22-23(15-20)33-17-32-22)26-19-7-5-18(6-8-19)21-10-12-24(28-27-21)29-13-3-1-2-4-14-29/h5-12,15H,1-4,13-14,16-17H2,(H,26,30)
InChIKeyFYRISSNBCBAHCE-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.27
Rot. Bonds6

About N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide (PubChem CID 43992237) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide
PubChem CID43992237
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide
SMILESO=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1
InChIInChI=1S/C25H26N4O4/c30-25(16-31-20-9-11-22-23(15-20)33-17-32-22)26-19-7-5-18(6-8-19)21-10-12-24(28-27-21)29-13-3-1-2-4-14-29/h5-12,15H,1-4,13-14,16-17H2,(H,26,30)
InChIKeyFYRISSNBCBAHCE-UHFFFAOYSA-N
XLogP4.27
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992474
1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992554
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 43992220
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7593475
2-(4-fluorophenoxy)-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992502
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 43992204
2-(4-ethylphenoxy)-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992634
2-(1,3-benzodioxol-5-yloxy)-N-(6-piperidin-1-ylpyrimidin-4-yl)acetamide
CID 90544517
2-[3-(diethylamino)phenoxy]-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992622
2-(4-acetamidophenoxy)-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43991753
2-(4-methylphenoxy)-N-[4-(6-morpholin-4-ylpyridazin-3-yl)phenyl]acetamide
CID 43992749
1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991826

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide (CID 43992237) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide is O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide?
The InChIKey is FYRISSNBCBAHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-25(16-31-20-9-11-22-23(15-20)33-17-32-22)26-19-7-5-18(6-8-19)21-10-12-24(28-27-21)29-13-3-1-2-4-14-29/h5-12,15H,1-4,13-14,16-17H2,(H,26,30).
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide has a molecular weight of 446.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide is sourced from PubChem (CID 43992237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).