1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C18H27F3N4O2 — CID 111992525

About 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111992525) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• PubChem CID: 111992525
• Molecular Formula: C18H27F3N4O2
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.21
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• SMILES: CCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C18H27F3N4O2/c1-3-22-17(24-14-7-8-25(11-14)12-18(19,20)21)23-10-16(26)13-5-4-6-15(9-13)27-2/h4-6,9,14,16,26H,3,7-8,10-12H2,1-2H3,(H2,22,23,24)
• InChIKey: IAKYRQYGJQONQA-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111992525) is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC(O)c1cccc(OC)c1)NC1CCN(CC(F)(F)F)C1.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

The InChIKey is IAKYRQYGJQONQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-3-22-17(24-14-7-8-25(11-14)12-18(19,20)21)23-10-16(26)13-5-4-6-15(9-13)27-2/h4-6,9,14,16,26H,3,7-8,10-12H2,1-2H3,(H2,22,23,24).

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 388.43 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111992525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).