N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C23H37IN4O4 — CID 111301616

About N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111301616) has the molecular formula C23H37IN4O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111301616
• Molecular Formula: C23H37IN4O4
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.19
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCOc1ccc(CCN/C(=N/C)N2CCN(C(=O)C3CCCO3)CC2)cc1OCC.I
• InChI: InChI=1S/C23H36N4O4.HI/c1-4-29-19-9-8-18(17-21(19)30-5-2)10-11-25-23(24-3)27-14-12-26(13-15-27)22(28)20-7-6-16-31-20;/h8-9,17,20H,4-7,10-16H2,1-3H3,(H,24,25);1H
• InChIKey: LXKLMYKTJGXTSF-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 75.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	2.54
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-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111301616) is N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCOc1ccc(CCN/C(=N/C)N2CCN(C(=O)C3CCCO3)CC2)cc1OCC.I.

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

The InChIKey is LXKLMYKTJGXTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4.HI/c1-4-29-19-9-8-18(17-21(19)30-5-2)10-11-25-23(24-3)27-14-12-26(13-15-27)22(28)20-7-6-16-31-20;/h8-9,17,20H,4-7,10-16H2,1-3H3,(H,24,25);1H.

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

N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111301616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).