ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C20H40IN5O2 — CID 110993468

About ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993468) has the molecular formula C20H40IN5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• PubChem CID: 110993468
• Molecular Formula: C20H40IN5O2
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.22
• IUPAC Name: ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CCCCN1CCN(C)CC1)N1CCCC(C(=O)OCC)C1.I
• InChI: InChI=1S/C20H39N5O2.HI/c1-4-21-20(25-12-8-9-18(17-25)19(26)27-5-2)22-10-6-7-11-24-15-13-23(3)14-16-24;/h18H,4-17H2,1-3H3,(H,21,22);1H
• InChIKey: MJFUVQLQNLMRKK-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 60.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
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 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993468) is ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The canonical SMILES for ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CCCCN1CCN(C)CC1)N1CCCC(C(=O)OCC)C1.I.

What is the InChIKey of ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The InChIKey is MJFUVQLQNLMRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O2.HI/c1-4-21-20(25-12-8-9-18(17-25)19(26)27-5-2)22-10-6-7-11-24-15-13-23(3)14-16-24;/h18H,4-17H2,1-3H3,(H,21,22);1H.

What are the key properties of ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 509.48 g/mol, XLogP of 1.87, 8 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'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).