2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide

C24H41IN4O4 — CID 111991118

About 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111991118) has the molecular formula C24H41IN4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 111991118
• Molecular Formula: C24H41IN4O4
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.22
• IUPAC Name: 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCN(C(=O)C(CC)CC)CC1.I
• InChI: InChI=1S/C24H40N4O4.HI/c1-6-17(7-2)23(30)28-13-11-18(12-14-28)27-24(25-8-3)26-16-21(29)20-15-19(31-4)9-10-22(20)32-5;/h9-10,15,17-18,21,29H,6-8,11-14,16H2,1-5H3,(H2,25,26,27);1H
• InChIKey: CTAAZQCPXDQMLD-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 95.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	3.34
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 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide (CID 111991118) is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCN(C(=O)C(CC)CC)CC1.I.

What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is CTAAZQCPXDQMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4.HI/c1-6-17(7-2)23(30)28-13-11-18(12-14-28)27-24(25-8-3)26-16-21(29)20-15-19(31-4)9-10-22(20)32-5;/h9-10,15,17-18,21,29H,6-8,11-14,16H2,1-5H3,(H2,25,26,27);1H.

What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide?

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 576.52 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111991118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).