1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide

C21H25IN4O2 — CID 111039322

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/Cc2nccc3ccccc23)cc1OC.I
InChIInChI=1S/C21H24N4O2.HI/c1-26-19-8-7-15(13-20(19)27-2)9-11-24-21(22)25-14-18-17-6-4-3-5-16(17)10-12-23-18;/h3-8,10,12-13H,9,11,14H2,1-2H3,(H3,22,24,25);1H
InChIKeyROORSSNRIMHIJR-UHFFFAOYSA-N
MW492.36 g/mol
LogP3.52
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide (PubChem CID 111039322) has the molecular formula C21H25IN4O2 and a molecular weight of 492.36 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
PubChem CID111039322
Molecular FormulaC21H25IN4O2
Molecular Weight492.36 g/mol
Exact Mass492.10
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/Cc2nccc3ccccc23)cc1OC.I
InChIInChI=1S/C21H24N4O2.HI/c1-26-19-8-7-15(13-20(19)27-2)9-11-24-21(22)25-14-18-17-6-4-3-5-16(17)10-12-23-18;/h3-8,10,12-13H,9,11,14H2,1-2H3,(H3,22,24,25);1H
InChIKeyROORSSNRIMHIJR-UHFFFAOYSA-N
XLogP3.52
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 53.52
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'}

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Related Compounds

2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111039294
2-(isoquinolin-1-ylmethyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111039336
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
CID 111039356
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111814247
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111038122
1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111818100
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034463

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide (CID 111039322) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/Cc2nccc3ccccc23)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The InChIKey is ROORSSNRIMHIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.HI/c1-26-19-8-7-15(13-20(19)27-2)9-11-24-21(22)25-14-18-17-6-4-3-5-16(17)10-12-23-18;/h3-8,10,12-13H,9,11,14H2,1-2H3,(H3,22,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide has a molecular weight of 492.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111039322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).