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

C21H31IN6O2 — CID 111301686

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

N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111301686) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111301686
• Molecular Formula: C21H31IN6O2
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nc2ccccc2n1C)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C21H30N6O2.HI/c1-3-22-21(23-15-19-24-16-7-4-5-8-17(16)25(19)2)27-12-10-26(11-13-27)20(28)18-9-6-14-29-18;/h4-5,7-8,18H,3,6,9-15H2,1-2H3,(H,22,23);1H
• InChIKey: RWLAYPQHBSBJNG-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	1.98
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-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111301686) is N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nc2ccccc2n1C)N1CCN(C(=O)C2CCCO2)CC1.I.

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

The InChIKey is RWLAYPQHBSBJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-3-22-21(23-15-19-24-16-7-4-5-8-17(16)25(19)2)27-12-10-26(11-13-27)20(28)18-9-6-14-29-18;/h4-5,7-8,18H,3,6,9-15H2,1-2H3,(H,22,23);1H.

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

N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111301686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).