1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C19H29F3N4O3 — CID 111647810

About 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111647810) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
• PubChem CID: 111647810
• Molecular Formula: C19H29F3N4O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.22
• IUPAC Name: 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCCCOCC1CCOC1
• InChI: InChI=1S/C19H29F3N4O3/c1-2-23-18(25-6-3-8-27-12-16-5-9-28-13-16)26-11-15-4-7-24-17(10-15)29-14-19(20,21)22/h4,7,10,16H,2-3,5-6,8-9,11-14H2,1H3,(H2,23,25,26)
• InChIKey: ZOMUQSPLTRTDFI-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	2.52
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 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111647810) is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCCCOCC1CCOC1.

What is the InChIKey of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?

The InChIKey is ZOMUQSPLTRTDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O3/c1-2-23-18(25-6-3-8-27-12-16-5-9-28-13-16)26-11-15-4-7-24-17(10-15)29-14-19(20,21)22/h4,7,10,16H,2-3,5-6,8-9,11-14H2,1H3,(H2,23,25,26).

What are the key properties of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?

1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 418.46 g/mol, XLogP of 2.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111647810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).