N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H35IN4O3 — CID 111301866

About N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111301866) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111301866
• Molecular Formula: C22H35IN4O3
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.18
• IUPAC Name: N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1COCC)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C22H34N4O3.HI/c1-3-23-22(24-16-18-8-5-6-9-19(18)17-28-4-2)26-13-11-25(12-14-26)21(27)20-10-7-15-29-20;/h5-6,8-9,20H,3-4,7,10-17H2,1-2H3,(H,23,24);1H
• InChIKey: CGYHMKJHVPEROM-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111301866) is N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1COCC)N1CCN(C(=O)C2CCCO2)CC1.I.

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

The InChIKey is CGYHMKJHVPEROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-3-23-22(24-16-18-8-5-6-9-19(18)17-28-4-2)26-13-11-25(12-14-26)21(27)20-10-7-15-29-20;/h5-6,8-9,20H,3-4,7,10-17H2,1-2H3,(H,23,24);1H.

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

N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111301866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).