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

C23H39IN4O3 — CID 111759248

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

2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111759248) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
• PubChem CID: 111759248
• Molecular Formula: C23H39IN4O3
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1)NCCC(C)C.I
• InChI: InChI=1S/C23H38N4O3.HI/c1-6-24-23(26-12-9-17(2)3)25-11-7-8-22(28)27-13-10-18-14-20(29-4)21(30-5)15-19(18)16-27;/h14-15,17H,6-13,16H2,1-5H3,(H2,24,25,26);1H
• InChIKey: PLAPVNQMBSLCHV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	3.59
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-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide?

The IUPAC name of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 111759248) is 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1)NCCC(C)C.I.

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

The InChIKey is PLAPVNQMBSLCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-6-24-23(26-12-9-17(2)3)25-11-7-8-22(28)27-13-10-18-14-20(29-4)21(30-5)15-19(18)16-27;/h14-15,17H,6-13,16H2,1-5H3,(H2,24,25,26);1H.

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

2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111759248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).