ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C22H37IN6O2 — CID 111765844

About ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111765844) has the molecular formula C22H37IN6O2 and a molecular weight of 544.48 g/mol. Its IUPAC name is ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111765844
• Molecular Formula: C22H37IN6O2
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.20
• IUPAC Name: ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(=N/C)NCc2ccnc(N3CCCCCC3)c2)CC1.I
• InChI: InChI=1S/C22H36N6O2.HI/c1-3-30-22(29)28-14-9-19(10-15-28)26-21(23-2)25-17-18-8-11-24-20(16-18)27-12-6-4-5-7-13-27;/h8,11,16,19H,3-7,9-10,12-15,17H2,1-2H3,(H2,23,25,26);1H
• InChIKey: RZCDFNQXTITRJU-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 82.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	3.37
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-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111765844) is ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCc2ccnc(N3CCCCCC3)c2)CC1.I.

What is the InChIKey of ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is RZCDFNQXTITRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2.HI/c1-3-30-22(29)28-14-9-19(10-15-28)26-21(23-2)25-17-18-8-11-24-20(16-18)27-12-6-4-5-7-13-27;/h8,11,16,19H,3-7,9-10,12-15,17H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111765844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).