1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C16H27N7O — CID 111653054

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111653054) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• PubChem CID: 111653054
• Molecular Formula: C16H27N7O
• Molecular Weight: 333.44 g/mol
• Exact Mass: 333.23
• IUPAC Name: 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• SMILES: C/N=C(\NCCN(C)CCCOC)NCc1nnc2ccccn12
• InChI: InChI=1S/C16H27N7O/c1-17-16(18-8-11-22(2)9-6-12-24-3)19-13-15-21-20-14-7-4-5-10-23(14)15/h4-5,7,10H,6,8-9,11-13H2,1-3H3,(H2,17,18,19)
• InChIKey: WGZIJCGWOSMUAD-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 79.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.44
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111653054) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(\NCCN(C)CCCOC)NCc1nnc2ccccn12.

What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The InChIKey is WGZIJCGWOSMUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O/c1-17-16(18-8-11-22(2)9-6-12-24-3)19-13-15-21-20-14-7-4-5-10-23(14)15/h4-5,7,10H,6,8-9,11-13H2,1-3H3,(H2,17,18,19).

What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 333.44 g/mol, XLogP of 0.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111653054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).