1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C22H41IN6O — CID 111656715

About 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111656715) has the molecular formula C22H41IN6O and a molecular weight of 532.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
• PubChem CID: 111656715
• Molecular Formula: C22H41IN6O
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.24
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1(N2CCCCC2)CCCCC1.I
• InChI: InChI=1S/C22H40N6O.HI/c1-4-23-20(24-17-21(2,29)19-15-26-27(3)16-19)25-18-22(11-7-5-8-12-22)28-13-9-6-10-14-28;/h15-16,29H,4-14,17-18H2,1-3H3,(H2,23,24,25);1H
• InChIKey: WFWMGYKCBVKHLY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 77.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	2.99
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 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111656715) is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCC1(N2CCCCC2)CCCCC1.I.

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

The InChIKey is WFWMGYKCBVKHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O.HI/c1-4-23-20(24-17-21(2,29)19-15-26-27(3)16-19)25-18-22(11-7-5-8-12-22)28-13-9-6-10-14-28;/h15-16,29H,4-14,17-18H2,1-3H3,(H2,23,24,25);1H.

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

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 532.52 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111656715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).