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

C21H31IN6O2 — CID 111300954

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

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300954) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111300954
• Molecular Formula: C21H31IN6O2
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.16
• IUPAC Name: N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C21H30N6O2.HI/c1-2-22-21(23-10-9-19-24-16-6-3-4-7-17(16)25-19)27-13-11-26(12-14-27)20(28)18-8-5-15-29-18;/h3-4,6-7,18H,2,5,8-15H2,1H3,(H,22,23)(H,24,25);1H
• InChIKey: BRXYLJSSAQTFFH-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 85.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
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-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300954) is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCN(C(=O)C2CCCO2)CC1.I.

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

The InChIKey is BRXYLJSSAQTFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-2-22-21(23-10-9-19-24-16-6-3-4-7-17(16)25-19)27-13-11-26(12-14-27)20(28)18-8-5-15-29-18;/h3-4,6-7,18H,2,5,8-15H2,1H3,(H,22,23)(H,24,25);1H.

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

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).