N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide

C28H34N4O2 — CID 43992204

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1
InChIInChI=1S/C28H34N4O2/c1-28(2,3)22-10-14-24(15-11-22)34-20-27(33)29-23-12-8-21(9-13-23)25-16-17-26(31-30-25)32-18-6-4-5-7-19-32/h8-17H,4-7,18-20H2,1-3H3,(H,29,33)
InChIKeyFFKMAKXPKUMUKI-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.84
Rot. Bonds6

About N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide (PubChem CID 43992204) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide
PubChem CID43992204
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1
InChIInChI=1S/C28H34N4O2/c1-28(2,3)22-10-14-24(15-11-22)34-20-27(33)29-23-12-8-21(9-13-23)25-16-17-26(31-30-25)32-18-6-4-5-7-19-32/h8-17H,4-7,18-20H2,1-3H3,(H,29,33)
InChIKeyFFKMAKXPKUMUKI-UHFFFAOYSA-N
XLogP5.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide with MolForge

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Related Compounds

2-(4-ethylphenoxy)-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992634
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-(3,5-dimethoxyphenoxy)acetamide
CID 43992220
2-(3,4-dimethylphenoxy)-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992474
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide
CID 43992152
2-(4-acetamidophenoxy)-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]acetamide
CID 43992887
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
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide
CID 43992237
2-(4-tert-butylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]acetamide
CID 43991479
2-[3-(diethylamino)phenoxy]-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992622
2-(4-methoxyphenoxy)-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43991777

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide (CID 43992204) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide is CC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide?
The InChIKey is FFKMAKXPKUMUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-28(2,3)22-10-14-24(15-11-22)34-20-27(33)29-23-12-8-21(9-13-23)25-16-17-26(31-30-25)32-18-6-4-5-7-19-32/h8-17H,4-7,18-20H2,1-3H3,(H,29,33).
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide has a molecular weight of 458.61 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide is sourced from PubChem (CID 43992204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).