methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C19H23F3IN3O3 — CID 111267460

About methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111267460) has the molecular formula C19H23F3IN3O3 and a molecular weight of 525.31 g/mol. Its IUPAC name is methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
• PubChem CID: 111267460
• Molecular Formula: C19H23F3IN3O3
• Molecular Weight: 525.31 g/mol
• Exact Mass: 525.07
• IUPAC Name: methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1cc(C(=O)OC)c(C)o1.I
• InChI: InChI=1S/C19H22F3N3O3.HI/c1-4-23-18(24-10-13-6-5-7-14(8-13)19(20,21)22)25-11-15-9-16(12(2)28-15)17(26)27-3;/h5-9H,4,10-11H2,1-3H3,(H2,23,24,25);1H
• InChIKey: HYGYRMPTJVUJGD-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.31
LogP ≤ 5	4.27
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 methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?

The IUPAC name of methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111267460) is methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

What is the SMILES notation for methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?

The canonical SMILES for methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1cc(C(=O)OC)c(C)o1.I.

What is the InChIKey of methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?

The InChIKey is HYGYRMPTJVUJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3.HI/c1-4-23-18(24-10-13-6-5-7-14(8-13)19(20,21)22)25-11-15-9-16(12(2)28-15)17(26)27-3;/h5-9H,4,10-11H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?

methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 525.31 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111267460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).