2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C21H33IN6O2 — CID 111540683

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111540683) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111540683
• Molecular Formula: C21H33IN6O2
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: COc1ccc(CCN/C(=N\Cc2nnc(C)n2C)NC2CCC(O)CC2)cc1.I
• InChI: InChI=1S/C21H32N6O2.HI/c1-15-25-26-20(27(15)2)14-23-21(24-17-6-8-18(28)9-7-17)22-13-12-16-4-10-19(29-3)11-5-16;/h4-5,10-11,17-18,28H,6-9,12-14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: PILBVGRBGBPMKD-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 96.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111540683) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(=N\Cc2nnc(C)n2C)NC2CCC(O)CC2)cc1.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is PILBVGRBGBPMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.HI/c1-15-25-26-20(27(15)2)14-23-21(24-17-6-8-18(28)9-7-17)22-13-12-16-4-10-19(29-3)11-5-16;/h4-5,10-11,17-18,28H,6-9,12-14H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111540683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).