1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H30IN3O4 — CID 111950126

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111950126) has the molecular formula C22H30IN3O4 and a molecular weight of 527.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111950126
• Molecular Formula: C22H30IN3O4
• Molecular Weight: 527.40 g/mol
• Exact Mass: 527.13
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C22H29N3O4.HI/c1-5-23-22(24-13-17-10-15-8-6-7-9-19(15)29-17)25-14-18-20(27-3)11-16(26-2)12-21(18)28-4;/h6-9,11-12,17H,5,10,13-14H2,1-4H3,(H2,23,24,25);1H
• InChIKey: IJLYPIIFPLOQRQ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 73.34 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	527.40
LogP ≤ 5	3.39
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111950126) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NCC1Cc2ccccc2O1.I.

What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is IJLYPIIFPLOQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.HI/c1-5-23-22(24-13-17-10-15-8-6-7-9-19(15)29-17)25-14-18-20(27-3)11-16(26-2)12-21(18)28-4;/h6-9,11-12,17H,5,10,13-14H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 527.40 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111950126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).