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

C22H35IN4O3 — CID 111407564

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407564) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111407564
• Molecular Formula: C22H35IN4O3
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.18
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCCOCC1CCCO1.I
• InChI: InChI=1S/C22H34N4O3.HI/c1-2-23-22(24-11-6-13-28-17-20-9-5-14-29-20)25-15-21(27)26-12-10-18-7-3-4-8-19(18)16-26;/h3-4,7-8,20H,2,5-6,9-17H2,1H3,(H2,23,24,25);1H
• InChIKey: UKMLXQLPDVEXGW-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407564) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCCOCC1CCCO1.I.

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

The InChIKey is UKMLXQLPDVEXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-2-23-22(24-11-6-13-28-17-20-9-5-14-29-20)25-15-21(27)26-12-10-18-7-3-4-8-19(18)16-26;/h3-4,7-8,20H,2,5-6,9-17H2,1H3,(H2,23,24,25);1H.

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 2.33, 9 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-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).