1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide

C22H31IN6 — CID 111390030

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111390030) has the molecular formula C22H31IN6 and a molecular weight of 506.44 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111390030
• Molecular Formula: C22H31IN6
• Molecular Weight: 506.44 g/mol
• Exact Mass: 506.17
• IUPAC Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CCCN/C(=N\C)NCCc1nc2ccccc2[nH]1)c1ccccc1.I
• InChI: InChI=1S/C22H30N6.HI/c1-3-28(18-10-5-4-6-11-18)17-9-15-24-22(23-2)25-16-14-21-26-19-12-7-8-13-20(19)27-21;/h4-8,10-13H,3,9,14-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: AVCZCBQWYATUQV-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 68.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide (CID 111390030) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide is CCN(CCCN/C(=N\C)NCCc1nc2ccccc2[nH]1)c1ccccc1.I.

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

The InChIKey is AVCZCBQWYATUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6.HI/c1-3-28(18-10-5-4-6-11-18)17-9-15-24-22(23-2)25-16-14-21-26-19-12-7-8-13-20(19)27-21;/h4-8,10-13H,3,9,14-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H.

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

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.44 g/mol, XLogP of 3.81, 9 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-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111390030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).