1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C24H42IN5O — CID 109478104

About 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 109478104) has the molecular formula C24H42IN5O and a molecular weight of 543.54 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 109478104
• Molecular Formula: C24H42IN5O
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.24
• IUPAC Name: 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCC1(CCO)CCCCC1.I
• InChI: InChI=1S/C24H41N5O.HI/c1-3-25-23(28-19-24(13-16-30)11-5-4-6-12-24)27-18-21-7-8-22(26-17-21)29-14-9-20(2)10-15-29;/h7-8,17,20,30H,3-6,9-16,18-19H2,1-2H3,(H2,25,27,28);1H
• InChIKey: HMARZPYFVKHVKR-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 72.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	4.32
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-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 109478104) is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCC1(CCO)CCCCC1.I.

What is the InChIKey of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is HMARZPYFVKHVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O.HI/c1-3-25-23(28-19-24(13-16-30)11-5-4-6-12-24)27-18-21-7-8-22(26-17-21)29-14-9-20(2)10-15-29;/h7-8,17,20,30H,3-6,9-16,18-19H2,1-2H3,(H2,25,27,28);1H.

What are the key properties of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 543.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109478104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).