2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide

C27H32N4O2 — CID 43991537

About 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide

2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide (PubChem CID 43991537) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide
• PubChem CID: 43991537
• Molecular Formula: C27H32N4O2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.25
• IUPAC Name: 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide
• SMILES: Cc1cc(C)cc(OC(C)C(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)c1
• InChI: InChI=1S/C27H32N4O2/c1-18-10-12-31(13-11-18)26-9-8-25(29-30-26)22-6-5-7-23(17-22)28-27(32)21(4)33-24-15-19(2)14-20(3)16-24/h5-9,14-18,21H,10-13H2,1-4H3,(H,28,32)
• InChIKey: IBFIUWMSHLITFZ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide?

The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide (CID 43991537) is 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide.

What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide?

The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide is Cc1cc(C)cc(OC(C)C(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)c1.

What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide?

The InChIKey is IBFIUWMSHLITFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-10-12-31(13-11-18)26-9-8-25(29-30-26)22-6-5-7-23(17-22)28-27(32)21(4)33-24-15-19(2)14-20(3)16-24/h5-9,14-18,21H,10-13H2,1-4H3,(H,28,32).

What are the key properties of 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide?

2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide has a molecular weight of 444.58 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenoxy)-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]propanamide is sourced from PubChem (CID 43991537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).