1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

C22H37IN4O — CID 111562613

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111562613) has the molecular formula C22H37IN4O and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111562613
• Molecular Formula: C22H37IN4O
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.20
• IUPAC Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCCN1CCC(C/N=C(\NCC)NCCc2ccc3c(c2)CCO3)CC1.I
• InChI: InChI=1S/C22H36N4O.HI/c1-3-12-26-13-8-19(9-14-26)17-25-22(23-4-2)24-11-7-18-5-6-21-20(16-18)10-15-27-21;/h5-6,16,19H,3-4,7-15,17H2,1-2H3,(H2,23,24,25);1H
• InChIKey: RXRWECRZAHMSDT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111562613) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCN1CCC(C/N=C(\NCC)NCCc2ccc3c(c2)CCO3)CC1.I.

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

The InChIKey is RXRWECRZAHMSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.HI/c1-3-12-26-13-8-19(9-14-26)17-25-22(23-4-2)24-11-7-18-5-6-21-20(16-18)10-15-27-21;/h5-6,16,19H,3-4,7-15,17H2,1-2H3,(H2,23,24,25);1H.

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111562613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).