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

C22H35IN4O3 — CID 111302312

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

N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302312) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111302312
• Molecular Formula: C22H35IN4O3
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.18
• IUPAC Name: N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCCOCc1ccccc1CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C22H34N4O3.HI/c1-3-14-28-17-19-8-5-4-7-18(19)16-24-22(23-2)26-12-10-25(11-13-26)21(27)20-9-6-15-29-20;/h4-5,7-8,20H,3,6,9-17H2,1-2H3,(H,23,24);1H
• InChIKey: GOOCARGGUSGNSW-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': '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'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111302312) is N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCCOCc1ccccc1CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1.I.

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

The InChIKey is GOOCARGGUSGNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-3-14-28-17-19-8-5-4-7-18(19)16-24-22(23-2)26-12-10-25(11-13-26)21(27)20-9-6-15-29-20;/h4-5,7-8,20H,3,6,9-17H2,1-2H3,(H,23,24);1H.

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

N'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]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'-methyl-4-(oxolane-2-carbonyl)-N-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).