N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H35IN4O4 — CID 111302690

About N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302690) has the molecular formula C22H35IN4O4 and a molecular weight of 546.45 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111302690
• Molecular Formula: C22H35IN4O4
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(O)COc1cccc(C)c1)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C22H34N4O4.HI/c1-3-23-22(24-15-18(27)16-30-19-7-4-6-17(2)14-19)26-11-9-25(10-12-26)21(28)20-8-5-13-29-20;/h4,6-7,14,18,20,27H,3,5,8-13,15-16H2,1-2H3,(H,23,24);1H
• InChIKey: RZZDIELNGDWVRP-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 86.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
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-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302690) is N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)COc1cccc(C)c1)N1CCN(C(=O)C2CCCO2)CC1.I.

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

The InChIKey is RZZDIELNGDWVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4.HI/c1-3-23-22(24-15-18(27)16-30-19-7-4-6-17(2)14-19)26-11-9-25(10-12-26)21(28)20-8-5-13-29-20;/h4,6-7,14,18,20,27H,3,5,8-13,15-16H2,1-2H3,(H,23,24);1H.

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

N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).