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

C23H32FIN4O2 — CID 111264492

IUPAC1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCCN1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C23H31FN4O2.HI/c1-4-25-23(27-15-18-7-5-6-8-20(18)24)26-10-12-28-11-9-17-13-21(29-2)22(30-3)14-19(17)16-28;/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyJHCAKOCYCFESHU-UHFFFAOYSA-N
MW542.44 g/mol
LogP3.57
Rot. Bonds8

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

1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111264492) has the molecular formula C23H32FIN4O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111264492
Molecular FormulaC23H32FIN4O2
Molecular Weight542.44 g/mol
Exact Mass542.16
IUPAC Name1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCCN1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C23H31FN4O2.HI/c1-4-25-23(27-15-18-7-5-6-8-20(18)24)26-10-12-28-11-9-17-13-21(29-2)22(30-3)14-19(17)16-28;/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyJHCAKOCYCFESHU-UHFFFAOYSA-N
XLogP3.57
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940425
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111266580
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111266544
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001222
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395497
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111216334
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109401945
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699685
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416087
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111218205
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (CID 111264492) is 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCCN1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is JHCAKOCYCFESHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2.HI/c1-4-25-23(27-15-18-7-5-6-8-20(18)24)26-10-12-28-11-9-17-13-21(29-2)22(30-3)14-19(17)16-28;/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 542.44 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111264492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).