1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide

C26H45IN4O2 — CID 109478070

About 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 109478070) has the molecular formula C26H45IN4O2 and a molecular weight of 572.58 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109478070
• Molecular Formula: C26H45IN4O2
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.26
• IUPAC Name: 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(CCO)CCCCC1)NCC1CCCN(C)C1c1ccc(OC)cc1.I
• InChI: InChI=1S/C26H44N4O2.HI/c1-4-27-25(29-20-26(16-18-31)14-6-5-7-15-26)28-19-22-9-8-17-30(2)24(22)21-10-12-23(32-3)13-11-21;/h10-13,22,24,31H,4-9,14-20H2,1-3H3,(H2,27,28,29);1H
• InChIKey: GQMRNCWIKUKRDO-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	4.58
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 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide (CID 109478070) is 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(CCO)CCCCC1)NCC1CCCN(C)C1c1ccc(OC)cc1.I.

What is the InChIKey of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is GQMRNCWIKUKRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O2.HI/c1-4-27-25(29-20-26(16-18-31)14-6-5-7-15-26)28-19-22-9-8-17-30(2)24(22)21-10-12-23(32-3)13-11-21;/h10-13,22,24,31H,4-9,14-20H2,1-3H3,(H2,27,28,29);1H.

What are the key properties of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 572.58 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109478070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).