1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C21H26IN5O2 — CID 111907542

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111907542) has the molecular formula C21H26IN5O2 and a molecular weight of 507.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111907542
• Molecular Formula: C21H26IN5O2
• Molecular Weight: 507.38 g/mol
• Exact Mass: 507.11
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: Cn1nccc1C/N=C(\NCCc1ccco1)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C21H25N5O2.HI/c1-26-16(8-12-24-26)15-23-21(22-11-9-17-5-4-13-27-17)25-19-10-14-28-20-7-3-2-6-18(19)20;/h2-8,12-13,19H,9-11,14-15H2,1H3,(H2,22,23,25);1H
• InChIKey: OSBNVLXFJQFCOM-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 76.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	3.43
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-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111907542) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is Cn1nccc1C/N=C(\NCCc1ccco1)NC1CCOc2ccccc21.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is OSBNVLXFJQFCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.HI/c1-26-16(8-12-24-26)15-23-21(22-11-9-17-5-4-13-27-17)25-19-10-14-28-20-7-3-2-6-18(19)20;/h2-8,12-13,19H,9-11,14-15H2,1H3,(H2,22,23,25);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111907542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).