ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C22H31FIN5O2 — CID 110993068

About ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993068) has the molecular formula C22H31FIN5O2 and a molecular weight of 543.43 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• PubChem CID: 110993068
• Molecular Formula: C22H31FIN5O2
• Molecular Weight: 543.43 g/mol
• Exact Mass: 543.15
• IUPAC Name: ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)N1CCCC(C(=O)OCC)C1.I
• InChI: InChI=1S/C22H30FN5O2.HI/c1-4-24-22(27-11-6-7-18(15-27)21(29)30-5-2)26-14-17-8-9-20(19(23)13-17)28-12-10-25-16(28)3;/h8-10,12-13,18H,4-7,11,14-15H2,1-3H3,(H,24,26);1H
• InChIKey: YUSZPTYDYISOSA-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993068) is ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The canonical SMILES for ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)N1CCCC(C(=O)OCC)C1.I.

What is the InChIKey of ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The InChIKey is YUSZPTYDYISOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2.HI/c1-4-24-22(27-11-6-7-18(15-27)21(29)30-5-2)26-14-17-8-9-20(19(23)13-17)28-12-10-25-16(28)3;/h8-10,12-13,18H,4-7,11,14-15H2,1-3H3,(H,24,26);1H.

What are the key properties of ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 543.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).