1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C17H33F3IN5 — CID 111915628

About 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915628) has the molecular formula C17H33F3IN5 and a molecular weight of 491.38 g/mol. Its IUPAC name is 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111915628
• Molecular Formula: C17H33F3IN5
• Molecular Weight: 491.38 g/mol
• Exact Mass: 491.17
• IUPAC Name: 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCCN1CCCC1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H32F3N5.HI/c1-2-21-16(22-8-3-4-9-24-10-5-6-11-24)23-15-7-12-25(13-15)14-17(18,19)20;/h15H,2-14H2,1H3,(H2,21,22,23);1H
• InChIKey: BULNJQGADJFZDT-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.38
LogP ≤ 5	2.67
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915628) is 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CCCCN1CCCC1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is BULNJQGADJFZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5.HI/c1-2-21-16(22-8-3-4-9-24-10-5-6-11-24)23-15-7-12-25(13-15)14-17(18,19)20;/h15H,2-14H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).