1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C23H29IN6O — CID 111563913

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111563913) has the molecular formula C23H29IN6O and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111563913
• Molecular Formula: C23H29IN6O
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc2c(c1)CCO2)NCc1ccc(-n2nc(C)cc2C)nc1.I
• InChI: InChI=1S/C23H28N6O.HI/c1-16-12-17(2)29(28-16)22-7-5-19(14-26-22)15-27-23(24-3)25-10-8-18-4-6-21-20(13-18)9-11-30-21;/h4-7,12-14H,8-11,15H2,1-3H3,(H2,24,25,27);1H
• InChIKey: AMNGJSSAESORHO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	3.34
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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111563913) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)CCO2)NCc1ccc(-n2nc(C)cc2C)nc1.I.

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

The InChIKey is AMNGJSSAESORHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.HI/c1-16-12-17(2)29(28-16)22-7-5-19(14-26-22)15-27-23(24-3)25-10-8-18-4-6-21-20(13-18)9-11-30-21;/h4-7,12-14H,8-11,15H2,1-3H3,(H2,24,25,27);1H.

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111563913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).