2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide

C24H34FIN4O2 — CID 111382518

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111382518) has the molecular formula C24H34FIN4O2 and a molecular weight of 556.46 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111382518
• Molecular Formula: C24H34FIN4O2
• Molecular Weight: 556.46 g/mol
• Exact Mass: 556.17
• IUPAC Name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NC(C)c1ccc(OC)c(F)c1.I
• InChI: InChI=1S/C24H33FN4O2.HI/c1-4-26-24(28-17(2)19-9-10-23(31-3)22(25)13-19)27-14-21(30)16-29-12-11-18-7-5-6-8-20(18)15-29;/h5-10,13,17,21,30H,4,11-12,14-16H2,1-3H3,(H2,26,27,28);1H
• InChIKey: JMVQJWSVYADFSB-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111382518) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NC(C)c1ccc(OC)c(F)c1.I.

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

The InChIKey is JMVQJWSVYADFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2.HI/c1-4-26-24(28-17(2)19-9-10-23(31-3)22(25)13-19)27-14-21(30)16-29-12-11-18-7-5-6-8-20(18)15-29;/h5-10,13,17,21,30H,4,11-12,14-16H2,1-3H3,(H2,26,27,28);1H.

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

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111382518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).