N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

C22H28N6O3 — CID 46326719

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 46326719) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
• PubChem CID: 46326719
• Molecular Formula: C22H28N6O3
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.22
• IUPAC Name: N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
• SMILES: CCOc1ccc(CNC(=O)C2CCN(c3ccc4nnc(C)n4n3)CC2)cc1OC
• InChI: InChI=1S/C22H28N6O3/c1-4-31-18-6-5-16(13-19(18)30-3)14-23-22(29)17-9-11-27(12-10-17)21-8-7-20-25-24-15(2)28(20)26-21/h5-8,13,17H,4,9-12,14H2,1-3H3,(H,23,29)
• InChIKey: XBPMPRULVBJLRX-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?

The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 46326719) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?

The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is CCOc1ccc(CNC(=O)C2CCN(c3ccc4nnc(C)n4n3)CC2)cc1OC.

What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?

The InChIKey is XBPMPRULVBJLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-4-31-18-6-5-16(13-19(18)30-3)14-23-22(29)17-9-11-27(12-10-17)21-8-7-20-25-24-15(2)28(20)26-21/h5-8,13,17H,4,9-12,14H2,1-3H3,(H,23,29).

What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 46326719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).