1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C15H30F3N5 — CID 111913848

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111913848) has the molecular formula C15H30F3N5 and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

• Compound Name: 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• PubChem CID: 111913848
• Molecular Formula: C15H30F3N5
• Molecular Weight: 337.43 g/mol
• Exact Mass: 337.25
• IUPAC Name: 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• SMILES: CCC(C)N(C)CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C15H30F3N5/c1-5-12(2)22(4)9-7-20-14(19-3)21-13-6-8-23(10-13)11-15(16,17)18/h12-13H,5-11H2,1-4H3,(H2,19,20,21)
• InChIKey: WKGFKGCOPACLLI-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.43
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111913848) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCC(C)N(C)CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1.

What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

The InChIKey is WKGFKGCOPACLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5/c1-5-12(2)22(4)9-7-20-14(19-3)21-13-6-8-23(10-13)11-15(16,17)18/h12-13H,5-11H2,1-4H3,(H2,19,20,21).

What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 337.43 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111913848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).