2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C23H31IN6S — CID 111666577

About 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111666577) has the molecular formula C23H31IN6S and a molecular weight of 550.51 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111666577
• Molecular Formula: C23H31IN6S
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.14
• IUPAC Name: 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncc(-c2ccccc2)[nH]1)NCC1CCCN(C)C1c1cccs1.I
• InChI: InChI=1S/C23H30N6S.HI/c1-24-23(27-16-21-25-15-19(28-21)17-8-4-3-5-9-17)26-14-18-10-6-12-29(2)22(18)20-11-7-13-30-20;/h3-5,7-9,11,13,15,18,22H,6,10,12,14,16H2,1-2H3,(H,25,28)(H2,24,26,27);1H
• InChIKey: MYLKDDGMGCIJOM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 68.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
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-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 111666577) is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(-c2ccccc2)[nH]1)NCC1CCCN(C)C1c1cccs1.I.

What is the InChIKey of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is MYLKDDGMGCIJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6S.HI/c1-24-23(27-16-21-25-15-19(28-21)17-8-4-3-5-9-17)26-14-18-10-6-12-29(2)22(18)20-11-7-13-30-20;/h3-5,7-9,11,13,15,18,22H,6,10,12,14,16H2,1-2H3,(H,25,28)(H2,24,26,27);1H.

What are the key properties of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 550.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).