2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C22H28IN5O — CID 111603144

About 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111603144) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111603144
• Molecular Formula: C22H28IN5O
• Molecular Weight: 505.40 g/mol
• Exact Mass: 505.13
• IUPAC Name: 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(N2CCCC2)c1)NCc1oc2ccccc2c1C.I
• InChI: InChI=1S/C22H27N5O.HI/c1-16-18-7-3-4-8-19(18)28-20(16)15-26-22(23-2)25-14-17-9-10-24-21(13-17)27-11-5-6-12-27;/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H2,23,25,26);1H
• InChIKey: SZABEZQVUODZIK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	4.22
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 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111603144) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnc(N2CCCC2)c1)NCc1oc2ccccc2c1C.I.

What is the InChIKey of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is SZABEZQVUODZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-16-18-7-3-4-8-19(18)28-20(16)15-26-22(23-2)25-14-17-9-10-24-21(13-17)27-11-5-6-12-27;/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111603144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).