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

C24H35IN4O2 — CID 111381256

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

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111381256) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111381256
• Molecular Formula: C24H35IN4O2
• Molecular Weight: 538.47 g/mol
• Exact Mass: 538.18
• IUPAC Name: 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1cc2c(cc1CN/C(=N/C)NCc1cccc(CN(C)C)c1)OC(C)C2.I
• InChI: InChI=1S/C24H34N4O2.HI/c1-6-29-22-12-20-10-17(2)30-23(20)13-21(22)15-27-24(25-3)26-14-18-8-7-9-19(11-18)16-28(4)5;/h7-9,11-13,17H,6,10,14-16H2,1-5H3,(H2,25,26,27);1H
• InChIKey: REZUXABCVGOIJK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	3.95
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 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide (CID 111381256) is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc2c(cc1CN/C(=N/C)NCc1cccc(CN(C)C)c1)OC(C)C2.I.

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

The InChIKey is REZUXABCVGOIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-6-29-22-12-20-10-17(2)30-23(20)13-21(22)15-27-24(25-3)26-14-18-8-7-9-19(11-18)16-28(4)5;/h7-9,11-13,17H,6,10,14-16H2,1-5H3,(H2,25,26,27);1H.

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

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111381256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).