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

C19H28N6O2 — CID 111006539

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

2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111006539) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine
• PubChem CID: 111006539
• Molecular Formula: C19H28N6O2
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.23
• IUPAC Name: 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine
• SMILES: C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCCOc1ccccc1
• InChI: InChI=1S/C19H28N6O2/c1-20-18(22-12-15-27-16-8-3-2-4-9-16)21-11-7-14-25-19(26)24-13-6-5-10-17(24)23-25/h2-4,8-9H,5-7,10-15H2,1H3,(H2,20,21,22)
• InChIKey: OYLGJOBXZILJOU-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	1.02
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 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine?

The IUPAC name of 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine (CID 111006539) is 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine.

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

The canonical SMILES for 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCCOc1ccccc1.

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

The InChIKey is OYLGJOBXZILJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-20-18(22-12-15-27-16-8-3-2-4-9-16)21-11-7-14-25-19(26)24-13-6-5-10-17(24)23-25/h2-4,8-9H,5-7,10-15H2,1H3,(H2,20,21,22).

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

2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 372.47 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111006539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).