1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide

C22H37IN4O3 — CID 111761416

About 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide

1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide (PubChem CID 111761416) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111761416
• Molecular Formula: C22H37IN4O3
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.19
• IUPAC Name: 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
• SMILES: CCCCN/C(=N/CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1)NCC.I
• InChI: InChI=1S/C22H36N4O3.HI/c1-5-7-11-24-22(23-6-2)25-12-8-9-21(27)26-13-10-17-14-19(28-3)20(29-4)15-18(17)16-26;/h14-15H,5-13,16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: XVGLSCDFWOQVHG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.34
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 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide (CID 111761416) is 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide is CCCCN/C(=N/CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1)NCC.I.

What is the InChIKey of 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide?

The InChIKey is XVGLSCDFWOQVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-5-7-11-24-22(23-6-2)25-12-8-9-21(27)26-13-10-17-14-19(28-3)20(29-4)15-18(17)16-26;/h14-15H,5-13,16H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide?

1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111761416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).