2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

C20H28F3IN4 — CID 111754938

About 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 111754938) has the molecular formula C20H28F3IN4 and a molecular weight of 508.37 g/mol. Its IUPAC name is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• PubChem CID: 111754938
• Molecular Formula: C20H28F3IN4
• Molecular Weight: 508.37 g/mol
• Exact Mass: 508.13
• IUPAC Name: 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• SMILES: CCCN1CCC(N/C(=N/C)NCC#Cc2cccc(C(F)(F)F)c2)CC1.I
• InChI: InChI=1S/C20H27F3N4.HI/c1-3-12-27-13-9-18(10-14-27)26-19(24-2)25-11-5-7-16-6-4-8-17(15-16)20(21,22)23;/h4,6,8,15,18H,3,9-14H2,1-2H3,(H2,24,25,26);1H
• InChIKey: LKGWNAJDSWWGEQ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	3.71
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 111754938) is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCC#Cc2cccc(C(F)(F)F)c2)CC1.I.

What is the InChIKey of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The InChIKey is LKGWNAJDSWWGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4.HI/c1-3-12-27-13-9-18(10-14-27)26-19(24-2)25-11-5-7-16-6-4-8-17(15-16)20(21,22)23;/h4,6,8,15,18H,3,9-14H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 508.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 111754938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).