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

C24H33IN4O3 — CID 111680009

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111680009) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111680009
• Molecular Formula: C24H33IN4O3
• Molecular Weight: 552.46 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCC(C)Oc1cccc(OC)c1.I
• InChI: InChI=1S/C24H32N4O3.HI/c1-4-25-24(26-15-18(2)31-22-11-7-10-21(14-22)30-3)27-16-23(29)28-13-12-19-8-5-6-9-20(19)17-28;/h5-11,14,18H,4,12-13,15-17H2,1-3H3,(H2,25,26,27);1H
• InChIKey: CEOSOEMYSQRWKU-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111680009) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCC(C)Oc1cccc(OC)c1.I.

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

The InChIKey is CEOSOEMYSQRWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-4-25-24(26-15-18(2)31-22-11-7-10-21(14-22)30-3)27-16-23(29)28-13-12-19-8-5-6-9-20(19)17-28;/h5-11,14,18H,4,12-13,15-17H2,1-3H3,(H2,25,26,27);1H.

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111680009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).