2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide

C25H37IN4O3 — CID 111378391

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111378391) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111378391
• Molecular Formula: C25H37IN4O3
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NC(C)c1cc(OC)ccc1OC.I
• InChI: InChI=1S/C25H36N4O3.HI/c1-5-26-25(28-18(2)23-14-22(31-3)10-11-24(23)32-4)27-15-21(30)17-29-13-12-19-8-6-7-9-20(19)16-29;/h6-11,14,18,21,30H,5,12-13,15-17H2,1-4H3,(H2,26,27,28);1H
• InChIKey: SOORXPAPYSQVJA-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	3.36
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111378391) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NC(C)c1cc(OC)ccc1OC.I.

What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is SOORXPAPYSQVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-5-26-25(28-18(2)23-14-22(31-3)10-11-24(23)32-4)27-15-21(30)17-29-13-12-19-8-6-7-9-20(19)16-29;/h6-11,14,18,21,30H,5,12-13,15-17H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111378391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).