2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C22H30IN5S — CID 111666705

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111666705) has the molecular formula C22H30IN5S and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111666705
• Molecular Formula: C22H30IN5S
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.13
• IUPAC Name: 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C#N)cc1)NCC1CCCN(C)C1c1cccs1.I
• InChI: InChI=1S/C22H29N5S.HI/c1-3-24-22(25-15-18-10-8-17(14-23)9-11-18)26-16-19-6-4-12-27(2)21(19)20-7-5-13-28-20;/h5,7-11,13,19,21H,3-4,6,12,15-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: OFSBIXGOZXMGQV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 63.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	4.38
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-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111666705) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)NCC1CCCN(C)C1c1cccs1.I.

What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is OFSBIXGOZXMGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5S.HI/c1-3-24-22(25-15-18-10-8-17(14-23)9-11-18)26-16-19-6-4-12-27(2)21(19)20-7-5-13-28-20;/h5,7-11,13,19,21H,3-4,6,12,15-16H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).