1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C17H22F3N3O — CID 136926175

About 1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 136926175) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• PubChem CID: 136926175
• Molecular Formula: C17H22F3N3O
• Molecular Weight: 341.38 g/mol
• Exact Mass: 341.17
• IUPAC Name: 1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• SMILES: CCN/C(=N\CCCOC)NCC#Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C17H22F3N3O/c1-3-21-16(23-11-6-12-24-2)22-10-5-8-14-7-4-9-15(13-14)17(18,19)20/h4,7,9,13H,3,6,10-12H2,1-2H3,(H2,21,22,23)
• InChIKey: CNPYQMCZXAONPM-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.38
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 136926175) is 1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

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

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

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

The InChIKey is CNPYQMCZXAONPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-3-21-16(23-11-6-12-24-2)22-10-5-8-14-7-4-9-15(13-14)17(18,19)20/h4,7,9,13H,3,6,10-12H2,1-2H3,(H2,21,22,23).

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

1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 341.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 136926175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).