1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C23H41IN4O3 — CID 109491491

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109491491) has the molecular formula C23H41IN4O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 109491491
• Molecular Formula: C23H41IN4O3
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCCN1CC(C)OC(C)C1.I
• InChI: InChI=1S/C23H40N4O3.HI/c1-6-24-23(25-11-8-12-27-15-18(4)30-19(5)16-27)26-14-22(28)20-9-7-10-21(13-20)29-17(2)3;/h7,9-10,13,17-19,22,28H,6,8,11-12,14-16H2,1-5H3,(H2,24,25,26);1H
• InChIKey: LAAVWBLFMQAQOA-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109491491) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCCN1CC(C)OC(C)C1.I.

What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is LAAVWBLFMQAQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3.HI/c1-6-24-23(25-11-8-12-27-15-18(4)30-19(5)16-27)26-14-22(28)20-9-7-10-21(13-20)29-17(2)3;/h7,9-10,13,17-19,22,28H,6,8,11-12,14-16H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109491491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).