1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

C25H35IN4O2 — CID 111831845

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111831845) has the molecular formula C25H35IN4O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111831845
• Molecular Formula: C25H35IN4O2
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.18
• IUPAC Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCC(=O)N1CCc2ccccc2C1)NCCc1cc(C)ccc1OC.I
• InChI: InChI=1S/C25H34N4O2.HI/c1-19-10-11-23(31-3)21(17-19)12-15-28-25(26-2)27-14-6-9-24(30)29-16-13-20-7-4-5-8-22(20)18-29;/h4-5,7-8,10-11,17H,6,9,12-16,18H2,1-3H3,(H2,26,27,28);1H
• InChIKey: HORQVDQGBBTUQX-UHFFFAOYSA-N
• XLogP: 3.69
• 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	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111831845) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCC(=O)N1CCc2ccccc2C1)NCCc1cc(C)ccc1OC.I.

What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is HORQVDQGBBTUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.HI/c1-19-10-11-23(31-3)21(17-19)12-15-28-25(26-2)27-14-6-9-24(30)29-16-13-20-7-4-5-8-22(20)18-29;/h4-5,7-8,10-11,17H,6,9,12-16,18H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111831845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).