1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide

C23H38IN5O3 — CID 109491847

About 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109491847) has the molecular formula C23H38IN5O3 and a molecular weight of 559.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 109491847
• Molecular Formula: C23H38IN5O3
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.20
• IUPAC Name: 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC(O)c1cccc(OC(C)C)c1.I
• InChI: InChI=1S/C23H37N5O3.HI/c1-7-24-23(25-14-21-17(4)27-28(18(21)5)11-12-30-6)26-15-22(29)19-9-8-10-20(13-19)31-16(2)3;/h8-10,13,16,22,29H,7,11-12,14-15H2,1-6H3,(H2,24,25,26);1H
• InChIKey: GPKHVACMABMZGT-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	3.34
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 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide (CID 109491847) is 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC(O)c1cccc(OC(C)C)c1.I.

What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is GPKHVACMABMZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3.HI/c1-7-24-23(25-14-21-17(4)27-28(18(21)5)11-12-30-6)26-15-22(29)19-9-8-10-20(13-19)31-16(2)3;/h8-10,13,16,22,29H,7,11-12,14-15H2,1-6H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 559.49 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109491847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).