1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C19H30F3IN4O — CID 111555618

About 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111555618) has the molecular formula C19H30F3IN4O and a molecular weight of 514.37 g/mol. Its IUPAC name is 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111555618
• Molecular Formula: C19H30F3IN4O
• Molecular Weight: 514.37 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C=CCOc1ccccc1C/N=C(\NCC)NCCCN(C)CC(F)(F)F.I
• InChI: InChI=1S/C19H29F3N4O.HI/c1-4-13-27-17-10-7-6-9-16(17)14-25-18(23-5-2)24-11-8-12-26(3)15-19(20,21)22;/h4,6-7,9-10H,1,5,8,11-15H2,2-3H3,(H2,23,24,25);1H
• InChIKey: LRCWNOCEZZLYMP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	3.81
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111555618) is 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCCCN(C)CC(F)(F)F.I.

What is the InChIKey of 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?

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

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

1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 514.37 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111555618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).