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

C19H30F3IN4O2 — CID 111914663

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

1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111914663) has the molecular formula C19H30F3IN4O2 and a molecular weight of 530.37 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111914663
• Molecular Formula: C19H30F3IN4O2
• Molecular Weight: 530.37 g/mol
• Exact Mass: 530.14
• IUPAC Name: 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCCOc1ccc(CN/C(=N\C)NC2CCN(CC(F)(F)F)C2)cc1OC.I
• InChI: InChI=1S/C19H29F3N4O2.HI/c1-4-9-28-16-6-5-14(10-17(16)27-3)11-24-18(23-2)25-15-7-8-26(12-15)13-19(20,21)22;/h5-6,10,15H,4,7-9,11-13H2,1-3H3,(H2,23,24,25);1H
• InChIKey: MHDDNOKSMUOVGN-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
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-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111914663) is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCCOc1ccc(CN/C(=N\C)NC2CCN(CC(F)(F)F)C2)cc1OC.I.

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

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

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

1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 530.37 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111914663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).