N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C19H26IN5O — CID 111742294

About N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742294) has the molecular formula C19H26IN5O and a molecular weight of 467.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111742294
• Molecular Formula: C19H26IN5O
• Molecular Weight: 467.36 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1Cc2ccccc2O1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C19H25N5O.HI/c1-20-19(21-11-17-9-14-5-3-4-6-18(14)25-17)24-8-7-15(13-24)16-10-22-23(2)12-16;/h3-6,10,12,15,17H,7-9,11,13H2,1-2H3,(H,20,21);1H
• InChIKey: PKWRBJRVLMVHNR-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 54.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.36
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
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 N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742294) is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1Cc2ccccc2O1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is PKWRBJRVLMVHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.HI/c1-20-19(21-11-17-9-14-5-3-4-6-18(14)25-17)24-8-7-15(13-24)16-10-22-23(2)12-16;/h3-6,10,12,15,17H,7-9,11,13H2,1-2H3,(H,20,21);1H.

What are the key properties of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 467.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).