2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C26H36N6O — CID 111516881

About 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111516881) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
• PubChem CID: 111516881
• Molecular Formula: C26H36N6O
• Molecular Weight: 448.62 g/mol
• Exact Mass: 448.30
• IUPAC Name: 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
• SMILES: CCOCCCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCn1cnnc1CC
• InChI: InChI=1S/C26H36N6O/c1-3-25-31-30-21-32(25)18-17-28-26(27-16-11-19-33-4-2)29-20-24(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24H,3-4,11,16-20H2,1-2H3,(H2,27,28,29)
• InChIKey: IKOIOJUFSXPTEF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?

The IUPAC name of 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111516881) is 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

What is the SMILES notation for 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?

The canonical SMILES for 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCOCCCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCn1cnnc1CC.

What is the InChIKey of 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?

The InChIKey is IKOIOJUFSXPTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c1-3-25-31-30-21-32(25)18-17-28-26(27-16-11-19-33-4-2)29-20-24(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24H,3-4,11,16-20H2,1-2H3,(H2,27,28,29).

What are the key properties of 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?

2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 448.62 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111516881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).