1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

C20H29N7 — CID 111278671

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (PubChem CID 111278671) has the molecular formula C20H29N7 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
• PubChem CID: 111278671
• Molecular Formula: C20H29N7
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.25
• IUPAC Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
• SMILES: CCN/C(=N\CCCn1nc(C)cc1C)NCCc1nc2ccccc2[nH]1
• InChI: InChI=1S/C20H29N7/c1-4-21-20(22-11-7-13-27-16(3)14-15(2)26-27)23-12-10-19-24-17-8-5-6-9-18(17)25-19/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,24,25)(H2,21,22,23)
• InChIKey: ZOPPJJVGHNWWIS-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 82.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.50
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?

The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (CID 111278671) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.

What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?

The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is CCN/C(=N\CCCn1nc(C)cc1C)NCCc1nc2ccccc2[nH]1.

What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?

The InChIKey is ZOPPJJVGHNWWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7/c1-4-21-20(22-11-7-13-27-16(3)14-15(2)26-27)23-12-10-19-24-17-8-5-6-9-18(17)25-19/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,24,25)(H2,21,22,23).

What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?

1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine has a molecular weight of 367.50 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111278671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).