ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C23H31FIN5O3 — CID 111328953

About ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328953) has the molecular formula C23H31FIN5O3 and a molecular weight of 571.44 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111328953
• Molecular Formula: C23H31FIN5O3
• Molecular Weight: 571.44 g/mol
• Exact Mass: 571.15
• IUPAC Name: ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NC1CCN(C(=O)OCC)CC1.I
• InChI: InChI=1S/C23H30FN5O3.HI/c1-3-25-22(28-19-11-13-29(14-12-19)23(30)31-4-2)27-16-17-5-10-21(26-15-17)32-20-8-6-18(24)7-9-20;/h5-10,15,19H,3-4,11-14,16H2,1-2H3,(H2,25,27,28);1H
• InChIKey: MSBHJSPKPLQAQD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 88.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328953) is ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NC1CCN(C(=O)OCC)CC1.I.

What is the InChIKey of ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is MSBHJSPKPLQAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3.HI/c1-3-25-22(28-19-11-13-29(14-12-19)23(30)31-4-2)27-16-17-5-10-21(26-15-17)32-20-8-6-18(24)7-9-20;/h5-10,15,19H,3-4,11-14,16H2,1-2H3,(H2,25,27,28);1H.

What are the key properties of ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 571.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).