1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide

C23H31IN6 — CID 110986521

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide (PubChem CID 110986521) has the molecular formula C23H31IN6 and a molecular weight of 518.45 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
• PubChem CID: 110986521
• Molecular Formula: C23H31IN6
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.17
• IUPAC Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C23H30N6.HI/c1-24-23(25-14-11-22-27-20-9-5-6-10-21(20)28-22)26-19-12-15-29(16-13-19)17-18-7-3-2-4-8-18;/h2-10,19H,11-17H2,1H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: UNWPHXFVVMOMFG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 68.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide (CID 110986521) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The InChIKey is UNWPHXFVVMOMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6.HI/c1-24-23(25-14-11-22-27-20-9-5-6-10-21(20)28-22)26-19-12-15-29(16-13-19)17-18-7-3-2-4-8-18;/h2-10,19H,11-17H2,1H3,(H,27,28)(H2,24,25,26);1H.

What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide has a molecular weight of 518.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110986521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).