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

C25H35N7O — CID 111765091

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

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (PubChem CID 111765091) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
• PubChem CID: 111765091
• Molecular Formula: C25H35N7O
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.29
• IUPAC Name: 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCCc1nnc2ccccn12
• InChI: InChI=1S/C25H35N7O/c1-3-26-25(27-15-8-10-24-30-29-23-9-4-5-18-32(23)24)28-19-22(31-16-6-7-17-31)20-11-13-21(33-2)14-12-20/h4-5,9,11-14,18,22H,3,6-8,10,15-17,19H2,1-2H3,(H2,26,27,28)
• InChIKey: JOGIAZDGJYCINV-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 79.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	3.06
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-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine (CID 111765091) is 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCCc1nnc2ccccn12.

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

The InChIKey is JOGIAZDGJYCINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-3-26-25(27-15-8-10-24-30-29-23-9-4-5-18-32(23)24)28-19-22(31-16-6-7-17-31)20-11-13-21(33-2)14-12-20/h4-5,9,11-14,18,22H,3,6-8,10,15-17,19H2,1-2H3,(H2,26,27,28).

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

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine has a molecular weight of 449.60 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine is sourced from PubChem (CID 111765091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).