1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide

C20H25BrIN3O3 — CID 111950588

About 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide

1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111950588) has the molecular formula C20H25BrIN3O3 and a molecular weight of 562.25 g/mol. Its IUPAC name is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111950588
• Molecular Formula: C20H25BrIN3O3
• Molecular Weight: 562.25 g/mol
• Exact Mass: 561.01
• IUPAC Name: 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cc(Br)c(OC)c(OC)c1)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C20H24BrN3O3.HI/c1-22-20(24-12-15-10-14-6-4-5-7-17(14)27-15)23-11-13-8-16(21)19(26-3)18(9-13)25-2;/h4-9,15H,10-12H2,1-3H3,(H2,22,23,24);1H
• InChIKey: PAZHOFFTXJOESM-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.25
LogP ≤ 5	3.75
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-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide (CID 111950588) is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1cc(Br)c(OC)c(OC)c1)NCC1Cc2ccccc2O1.I.

What is the InChIKey of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?

The InChIKey is PAZHOFFTXJOESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3.HI/c1-22-20(24-12-15-10-14-6-4-5-7-17(14)27-15)23-11-13-8-16(21)19(26-3)18(9-13)25-2;/h4-9,15H,10-12H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?

1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 562.25 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111950588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).