ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H32IN5O3 — CID 111164792

About ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164792) has the molecular formula C19H32IN5O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 111164792
• Molecular Formula: C19H32IN5O3
• Molecular Weight: 505.40 g/mol
• Exact Mass: 505.15
• IUPAC Name: ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CCCCn1ccccc1=O)N1CCN(C(=O)OCC)CC1.I
• InChI: InChI=1S/C19H31N5O3.HI/c1-3-20-18(23-13-15-24(16-14-23)19(26)27-4-2)21-10-6-8-12-22-11-7-5-9-17(22)25;/h5,7,9,11H,3-4,6,8,10,12-16H2,1-2H3,(H,20,21);1H
• InChIKey: SLPYXUAZLDNHGO-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 79.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	1.99
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 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164792) is ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCCCn1ccccc1=O)N1CCN(C(=O)OCC)CC1.I.

What is the InChIKey of ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The InChIKey is SLPYXUAZLDNHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3.HI/c1-3-20-18(23-13-15-24(16-14-23)19(26)27-4-2)21-10-6-8-12-22-11-7-5-9-17(22)25;/h5,7,9,11H,3-4,6,8,10,12-16H2,1-2H3,(H,20,21);1H.

What are the key properties of ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).