2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide

C21H34IN5O2 — CID 111562933

About 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111562933) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111562933
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCN1CCN(C(C)=O)CC1)NCCc1ccc2c(c1)CCO2.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-3-22-21(24-9-10-25-11-13-26(14-12-25)17(2)27)23-8-6-18-4-5-20-19(16-18)7-15-28-20;/h4-5,16H,3,6-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: LIAJODWOIWODLJ-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111562933) is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCN1CCN(C(C)=O)CC1)NCCc1ccc2c(c1)CCO2.I.

What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is LIAJODWOIWODLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-3-22-21(24-9-10-25-11-13-26(14-12-25)17(2)27)23-8-6-18-4-5-20-19(16-18)7-15-28-20;/h4-5,16H,3,6-15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111562933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).