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

C22H38IN5O3 — CID 111300260

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

N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300260) has the molecular formula C22H38IN5O3 and a molecular weight of 547.48 g/mol. Its IUPAC name is N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111300260
• Molecular Formula: C22H38IN5O3
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.20
• IUPAC Name: N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N(CC)CC)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C22H37N5O3.HI/c1-4-23-22(24-17-18(25(5-2)6-3)19-9-7-15-29-19)27-13-11-26(12-14-27)21(28)20-10-8-16-30-20;/h7,9,15,18,20H,4-6,8,10-14,16-17H2,1-3H3,(H,23,24);1H
• InChIKey: NBDBXJNRNGRHGX-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300260) is N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1ccco1)N(CC)CC)N1CCN(C(=O)C2CCCO2)CC1.I.

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

The InChIKey is NBDBXJNRNGRHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3.HI/c1-4-23-22(24-17-18(25(5-2)6-3)19-9-7-15-29-19)27-13-11-26(12-14-27)21(28)20-10-8-16-30-20;/h7,9,15,18,20H,4-6,8,10-14,16-17H2,1-3H3,(H,23,24);1H.

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

N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 547.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).