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

C21H31IN4O4 — CID 111166558

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

N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111166558) has the molecular formula C21H31IN4O4 and a molecular weight of 530.41 g/mol. Its IUPAC name is N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111166558
• Molecular Formula: C21H31IN4O4
• Molecular Weight: 530.41 g/mol
• Exact Mass: 530.14
• IUPAC Name: N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCOCCC/N=C(\NCCc1ccco1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C21H30N4O4.HI/c1-2-27-15-5-9-22-21(23-10-8-18-6-3-16-28-18)25-13-11-24(12-14-25)20(26)19-7-4-17-29-19;/h3-4,6-7,16-17H,2,5,8-15H2,1H3,(H,22,23);1H
• InChIKey: QATAUIMIEKOJRG-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.41
LogP ≤ 5	2.86
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'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111166558) is N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is CCOCCC/N=C(\NCCc1ccco1)N1CCN(C(=O)c2ccco2)CC1.I.

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

The InChIKey is QATAUIMIEKOJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4.HI/c1-2-27-15-5-9-22-21(23-10-8-18-6-3-16-28-18)25-13-11-24(12-14-25)20(26)19-7-4-17-29-19;/h3-4,6-7,16-17H,2,5,8-15H2,1H3,(H,22,23);1H.

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

N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.41 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111166558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).