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

C19H34N6O3 — CID 111646974

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

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111646974) has the molecular formula C19H34N6O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111646974
• Molecular Formula: C19H34N6O3
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.27
• IUPAC Name: 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• SMILES: C/N=C(\NCCCOCC1CCOC1)NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C19H34N6O3/c1-20-18(22-9-5-12-27-14-16-7-13-28-15-16)21-8-4-11-25-19(26)24-10-3-2-6-17(24)23-25/h16H,2-15H2,1H3,(H2,20,21,22)
• InChIKey: YREARCDPFPRSHO-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 94.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	0.38
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 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111646974) is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[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 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?

The canonical SMILES for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCCCn1nc2n(c1=O)CCCC2.

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

The InChIKey is YREARCDPFPRSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O3/c1-20-18(22-9-5-12-27-14-16-7-13-28-15-16)21-8-4-11-25-19(26)24-10-3-2-6-17(24)23-25/h16H,2-15H2,1H3,(H2,20,21,22).

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

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[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 394.52 g/mol, XLogP of 0.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[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 111646974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).