1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine

C18H30N4O3S — CID 111563958

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine (PubChem CID 111563958) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
• PubChem CID: 111563958
• Molecular Formula: C18H30N4O3S
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.20
• IUPAC Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
• SMILES: CCN/C(=N\CCCNS(=O)(=O)CC)NCCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H30N4O3S/c1-3-19-18(20-10-5-11-22-26(23,24)4-2)21-12-8-15-6-7-17-16(14-15)9-13-25-17/h6-7,14,22H,3-5,8-13H2,1-2H3,(H2,19,20,21)
• InChIKey: VLDRDMKPHKDWHI-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	1.05
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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine?

The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine (CID 111563958) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine.

What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine?

The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine is CCN/C(=N\CCCNS(=O)(=O)CC)NCCc1ccc2c(c1)CCO2.

What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine?

The InChIKey is VLDRDMKPHKDWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-3-19-18(20-10-5-11-22-26(23,24)4-2)21-12-8-15-6-7-17-16(14-15)9-13-25-17/h6-7,14,22H,3-5,8-13H2,1-2H3,(H2,19,20,21).

What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine?

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine has a molecular weight of 382.53 g/mol, XLogP of 1.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine is sourced from PubChem (CID 111563958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).