1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C22H35IN6O — CID 111309025

About 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111309025) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111309025
• Molecular Formula: C22H35IN6O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.19
• IUPAC Name: 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cnn(C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1.I
• InChI: InChI=1S/C22H34N6O.HI/c1-4-23-22(24-14-18-15-26-27(2)17-18)25-16-21(28-12-6-5-7-13-28)19-8-10-20(29-3)11-9-19;/h8-11,15,17,21H,4-7,12-14,16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: FDQPWMPOQYBXIK-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111309025) is 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1.I.

What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is FDQPWMPOQYBXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-4-23-22(24-14-18-15-26-27(2)17-18)25-16-21(28-12-6-5-7-13-28)19-8-10-20(29-3)11-9-19;/h8-11,15,17,21H,4-7,12-14,16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111309025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).