1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C19H32F3IN4O — CID 111248656

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111248656) has the molecular formula C19H32F3IN4O and a molecular weight of 516.39 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111248656
• Molecular Formula: C19H32F3IN4O
• Molecular Weight: 516.39 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(OCC(F)(F)F)c1.I
• InChI: InChI=1S/C19H31F3N4O.HI/c1-14(2)26(15(3)4)10-9-24-18(23-5)25-12-16-7-6-8-17(11-16)27-13-19(20,21)22;/h6-8,11,14-15H,9-10,12-13H2,1-5H3,(H2,23,24,25);1H
• InChIKey: FLDJVCYJUVACSL-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.39
LogP ≤ 5	4.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111248656) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(OCC(F)(F)F)c1.I.

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

The InChIKey is FLDJVCYJUVACSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O.HI/c1-14(2)26(15(3)4)10-9-24-18(23-5)25-12-16-7-6-8-17(11-16)27-13-19(20,21)22;/h6-8,11,14-15H,9-10,12-13H2,1-5H3,(H2,23,24,25);1H.

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

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.39 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111248656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).