1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C19H39F3IN5 — CID 111692459

About 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111692459) has the molecular formula C19H39F3IN5 and a molecular weight of 521.45 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111692459
• Molecular Formula: C19H39F3IN5
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.22
• IUPAC Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCN(C(C)C)C(C)C.I
• InChI: InChI=1S/C19H38F3N5.HI/c1-6-23-18(24-9-7-10-27(15(2)3)16(4)5)25-12-17-8-11-26(13-17)14-19(20,21)22;/h15-17H,6-14H2,1-5H3,(H2,23,24,25);1H
• InChIKey: KCEYRDBGXPPQFU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.55
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-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111692459) is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCN(C(C)C)C(C)C.I.

What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is KCEYRDBGXPPQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38F3N5.HI/c1-6-23-18(24-9-7-10-27(15(2)3)16(4)5)25-12-17-8-11-26(13-17)14-19(20,21)22;/h15-17H,6-14H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111692459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).