2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide

C20H30ClIN6O — CID 111995448

About 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide (PubChem CID 111995448) has the molecular formula C20H30ClIN6O and a molecular weight of 532.86 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111995448
• Molecular Formula: C20H30ClIN6O
• Molecular Weight: 532.86 g/mol
• Exact Mass: 532.12
• IUPAC Name: 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccccc1Cl)NC1CCCN(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C20H29ClN6O.HI/c1-3-22-20(23-12-19(28)17-8-4-5-9-18(17)21)25-15-7-6-10-27(13-15)16-11-24-26(2)14-16;/h4-5,8-9,11,14-15,19,28H,3,6-7,10,12-13H2,1-2H3,(H2,22,23,25);1H
• InChIKey: POJMQYWEXQXWRK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 77.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.86
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
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 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide (CID 111995448) is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccccc1Cl)NC1CCCN(c2cnn(C)c2)C1.I.

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

The InChIKey is POJMQYWEXQXWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O.HI/c1-3-22-20(23-12-19(28)17-8-4-5-9-18(17)21)25-15-7-6-10-27(13-15)16-11-24-26(2)14-16;/h4-5,8-9,11,14-15,19,28H,3,6-7,10,12-13H2,1-2H3,(H2,22,23,25);1H.

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

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide has a molecular weight of 532.86 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111995448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).