1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide

C23H31IN6 — CID 111583249

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111583249) has the molecular formula C23H31IN6 and a molecular weight of 518.45 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111583249
• Molecular Formula: C23H31IN6
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.17
• IUPAC Name: 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1cn2ccccc2n1)NCC1CCCN1Cc1ccccc1.I
• InChI: InChI=1S/C23H30N6.HI/c1-24-23(25-13-12-20-18-29-14-6-5-11-22(29)27-20)26-16-21-10-7-15-28(21)17-19-8-3-2-4-9-19;/h2-6,8-9,11,14,18,21H,7,10,12-13,15-17H2,1H3,(H2,24,25,26);1H
• InChIKey: FXTCLCOFZOJXCA-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 56.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	3.32
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 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide (CID 111583249) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cn2ccccc2n1)NCC1CCCN1Cc1ccccc1.I.

What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide?

The InChIKey is FXTCLCOFZOJXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6.HI/c1-24-23(25-13-12-20-18-29-14-6-5-11-22(29)27-20)26-16-21-10-7-15-28(21)17-19-8-3-2-4-9-19;/h2-6,8-9,11,14,18,21H,7,10,12-13,15-17H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide?

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 518.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111583249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).