1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C19H32N6O2S — CID 111353096

About 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111353096) has the molecular formula C19H32N6O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• PubChem CID: 111353096
• Molecular Formula: C19H32N6O2S
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.23
• IUPAC Name: 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCNS(=O)(=O)CC
• InChI: InChI=1S/C19H32N6O2S/c1-4-20-19(21-12-8-14-23-28(26,27)5-2)22-13-9-15-25-16(3)24-17-10-6-7-11-18(17)25/h6-7,10-11,23H,4-5,8-9,12-15H2,1-3H3,(H2,20,21,22)
• InChIKey: PILIRSNRBZXZOG-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 100.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111353096) is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCNS(=O)(=O)CC.

What is the InChIKey of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The InChIKey is PILIRSNRBZXZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2S/c1-4-20-19(21-12-8-14-23-28(26,27)5-2)22-13-9-15-25-16(3)24-17-10-6-7-11-18(17)25/h6-7,10-11,23H,4-5,8-9,12-15H2,1-3H3,(H2,20,21,22).

What are the key properties of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 408.57 g/mol, XLogP of 1.62, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111353096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).