ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H35IN6O2 — CID 111775237

About ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111775237) has the molecular formula C19H35IN6O2 and a molecular weight of 506.43 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111775237
• Molecular Formula: C19H35IN6O2
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.19
• IUPAC Name: ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CCCCn1ccnc1C)NC1CCN(C(=O)OCC)CC1.I
• InChI: InChI=1S/C19H34N6O2.HI/c1-4-20-18(22-10-6-7-12-24-15-11-21-16(24)3)23-17-8-13-25(14-9-17)19(26)27-5-2;/h11,15,17H,4-10,12-14H2,1-3H3,(H2,20,22,23);1H
• InChIKey: PDCUOWSVOZPIIG-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111775237) is ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

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

The canonical SMILES for ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCCCn1ccnc1C)NC1CCN(C(=O)OCC)CC1.I.

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

The InChIKey is PDCUOWSVOZPIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2.HI/c1-4-20-18(22-10-6-7-12-24-15-11-21-16(24)3)23-17-8-13-25(14-9-17)19(26)27-5-2;/h11,15,17H,4-10,12-14H2,1-3H3,(H2,20,22,23);1H.

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

ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.77, 8 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'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111775237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).