1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

C19H31N7 — CID 111769247

About 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine

1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111769247) has the molecular formula C19H31N7 and a molecular weight of 357.51 g/mol. Its IUPAC name is 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
• PubChem CID: 111769247
• Molecular Formula: C19H31N7
• Molecular Weight: 357.51 g/mol
• Exact Mass: 357.26
• IUPAC Name: 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCc1nnc2ccccn12)NCCN1CCCCC1
• InChI: InChI=1S/C19H31N7/c1-2-20-19(22-12-16-25-13-5-3-6-14-25)21-11-8-10-18-24-23-17-9-4-7-15-26(17)18/h4,7,9,15H,2-3,5-6,8,10-14,16H2,1H3,(H2,20,21,22)
• InChIKey: DUIHLYFBIGLOFH-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.51
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111769247) is 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is CCN/C(=N\CCCc1nnc2ccccn12)NCCN1CCCCC1.

What is the InChIKey of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?

The InChIKey is DUIHLYFBIGLOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7/c1-2-20-19(22-12-16-25-13-5-3-6-14-25)21-11-8-10-18-24-23-17-9-4-7-15-26(17)18/h4,7,9,15H,2-3,5-6,8,10-14,16H2,1H3,(H2,20,21,22).

What are the key properties of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?

1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 357.51 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111769247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).