N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide

C20H29IN4O4 — CID 111166124

About N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166124) has the molecular formula C20H29IN4O4 and a molecular weight of 516.38 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111166124
• Molecular Formula: C20H29IN4O4
• Molecular Weight: 516.38 g/mol
• Exact Mass: 516.12
• IUPAC Name: N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCOCc1ccco1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C20H28N4O4.HI/c1-2-21-20(22-8-5-13-26-16-17-6-3-14-27-17)24-11-9-23(10-12-24)19(25)18-7-4-15-28-18;/h3-4,6-7,14-15H,2,5,8-13,16H2,1H3,(H,21,22);1H
• InChIKey: SXNNKQVJIWQCFW-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	2.82
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 N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111166124) is N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCOCc1ccco1)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is SXNNKQVJIWQCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4.HI/c1-2-21-20(22-8-5-13-26-16-17-6-3-14-27-17)24-11-9-23(10-12-24)19(25)18-7-4-15-28-18;/h3-4,6-7,14-15H,2,5,8-13,16H2,1H3,(H,21,22);1H.

What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 516.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).