1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C21H28F3N3O2 — CID 136920291

About 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 136920291) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• PubChem CID: 136920291
• Molecular Formula: C21H28F3N3O2
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.21
• IUPAC Name: 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• SMILES: CCN/C(=N\CCCOCC1CCOC1)NCC#Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H28F3N3O2/c1-2-25-20(27-11-5-12-28-15-18-9-13-29-16-18)26-10-4-7-17-6-3-8-19(14-17)21(22,23)24/h3,6,8,14,18H,2,5,9-13,15-16H2,1H3,(H2,25,26,27)
• InChIKey: NAUVFVJNIDJUPN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 136920291) is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The canonical SMILES for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CCN/C(=N\CCCOCC1CCOC1)NCC#Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The InChIKey is NAUVFVJNIDJUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-2-25-20(27-11-5-12-28-15-18-9-13-29-16-18)26-10-4-7-17-6-3-8-19(14-17)21(22,23)24/h3,6,8,14,18H,2,5,9-13,15-16H2,1H3,(H2,25,26,27).

What are the key properties of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 411.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 136920291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).