1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C22H29F3N4 — CID 111994405

About 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111994405) has the molecular formula C22H29F3N4 and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• PubChem CID: 111994405
• Molecular Formula: C22H29F3N4
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.23
• IUPAC Name: 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• SMILES: C=C(C)CN1CCC(N/C(=N/CC#Cc2cccc(C(F)(F)F)c2)NCC)CC1
• InChI: InChI=1S/C22H29F3N4/c1-4-26-21(28-20-10-13-29(14-11-20)16-17(2)3)27-12-6-8-18-7-5-9-19(15-18)22(23,24)25/h5,7,9,15,20H,2,4,10-14,16H2,1,3H3,(H2,26,27,28)
• InChIKey: BGRAFHSHDRTIKK-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The IUPAC name of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111994405) is 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The canonical SMILES for 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is C=C(C)CN1CCC(N/C(=N/CC#Cc2cccc(C(F)(F)F)c2)NCC)CC1.

What is the InChIKey of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The InChIKey is BGRAFHSHDRTIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4/c1-4-26-21(28-20-10-13-29(14-11-20)16-17(2)3)27-12-6-8-18-7-5-9-19(15-18)22(23,24)25/h5,7,9,15,20H,2,4,10-14,16H2,1,3H3,(H2,26,27,28).

What are the key properties of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 406.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111994405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).