1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C19H30F3IN4O2 — CID 111296608

About 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111296608) has the molecular formula C19H30F3IN4O2 and a molecular weight of 530.37 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111296608
• Molecular Formula: C19H30F3IN4O2
• Molecular Weight: 530.37 g/mol
• Exact Mass: 530.14
• IUPAC Name: 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(OC)cc1OC.I
• InChI: InChI=1S/C19H29F3N4O2.HI/c1-23-18(24-10-14-7-8-26(11-14)13-19(20,21)22)25(2)12-15-5-6-16(27-3)9-17(15)28-4;/h5-6,9,14H,7-8,10-13H2,1-4H3,(H,23,24);1H
• InChIKey: WYIMCWDJVBUYQW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111296608) is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(OC)cc1OC.I.

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

The InChIKey is WYIMCWDJVBUYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2.HI/c1-23-18(24-10-14-7-8-26(11-14)13-19(20,21)22)25(2)12-15-5-6-16(27-3)9-17(15)28-4;/h5-6,9,14H,7-8,10-13H2,1-4H3,(H,23,24);1H.

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

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 530.37 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111296608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).