2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C19H30F3IN4O — CID 111915820

About 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915820) has the molecular formula C19H30F3IN4O and a molecular weight of 514.37 g/mol. Its IUPAC name is 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111915820
• Molecular Formula: C19H30F3IN4O
• Molecular Weight: 514.37 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(COC(C)C)cc1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C19H29F3N4O.HI/c1-14(2)27-12-16-6-4-15(5-7-16)10-24-18(23-3)25-17-8-9-26(11-17)13-19(20,21)22;/h4-7,14,17H,8-13H2,1-3H3,(H2,23,24,25);1H
• InChIKey: OBRIQDQLQNBISK-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	3.53
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 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915820) is 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1ccc(COC(C)C)cc1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is OBRIQDQLQNBISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O.HI/c1-14(2)27-12-16-6-4-15(5-7-16)10-24-18(23-3)25-17-8-9-26(11-17)13-19(20,21)22;/h4-7,14,17H,8-13H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 514.37 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-(propan-2-yloxymethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).