1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide

C22H33IN4O3 — CID 111381262

About 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111381262) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111381262
• Molecular Formula: C22H33IN4O3
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.16
• IUPAC Name: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1cc2c(cc1CN/C(=N/C)NCC(c1ccco1)N(C)C)OC(C)C2.I
• InChI: InChI=1S/C22H32N4O3.HI/c1-6-27-20-11-16-10-15(2)29-21(16)12-17(20)13-24-22(23-3)25-14-18(26(4)5)19-8-7-9-28-19;/h7-9,11-12,15,18H,6,10,13-14H2,1-5H3,(H2,23,24,25);1H
• InChIKey: SYNXOCABGOVGDX-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide (CID 111381262) is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc2c(cc1CN/C(=N/C)NCC(c1ccco1)N(C)C)OC(C)C2.I.

What is the InChIKey of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is SYNXOCABGOVGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-6-27-20-11-16-10-15(2)29-21(16)12-17(20)13-24-22(23-3)25-14-18(26(4)5)19-8-7-9-28-19;/h7-9,11-12,15,18H,6,10,13-14H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111381262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).