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

C25H35IN4O2 — CID 111641827

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (PubChem CID 111641827) has the molecular formula C25H35IN4O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
• PubChem CID: 111641827
• Molecular Formula: C25H35IN4O2
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCC(C)c1ccc(OC)cc1.I
• InChI: InChI=1S/C25H34N4O2.HI/c1-4-26-25(27-15-13-19(2)20-9-11-23(31-3)12-10-20)28-17-24(30)29-16-14-21-7-5-6-8-22(21)18-29;/h5-12,19H,4,13-18H2,1-3H3,(H2,26,27,28);1H
• InChIKey: TXXIWVYBIQDFFN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (CID 111641827) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCC(C)c1ccc(OC)cc1.I.

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

The InChIKey is TXXIWVYBIQDFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.HI/c1-4-26-25(27-15-13-19(2)20-9-11-23(31-3)12-10-20)28-17-24(30)29-16-14-21-7-5-6-8-22(21)18-29;/h5-12,19H,4,13-18H2,1-3H3,(H2,26,27,28);1H.

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111641827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).