1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

C20H36N6O3 — CID 111409537

About 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine

1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111409537) has the molecular formula C20H36N6O3 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111409537
• Molecular Formula: C20H36N6O3
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.28
• IUPAC Name: 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCCOCC1CCCO1
• InChI: InChI=1S/C20H36N6O3/c1-2-21-19(23-11-7-14-28-16-17-8-5-15-29-17)22-10-6-13-26-20(27)25-12-4-3-9-18(25)24-26/h17H,2-16H2,1H3,(H2,21,22,23)
• InChIKey: PKBOVXFZZDAPLT-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 94.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111409537) is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NCCCOCC1CCCO1.

What is the InChIKey of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The InChIKey is PKBOVXFZZDAPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O3/c1-2-21-19(23-11-7-14-28-16-17-8-5-15-29-17)22-10-6-13-26-20(27)25-12-4-3-9-18(25)24-26/h17H,2-16H2,1H3,(H2,21,22,23).

What are the key properties of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine has a molecular weight of 408.55 g/mol, XLogP of 0.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is sourced from PubChem (CID 111409537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).