1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide

C21H25IN4 — CID 111937862

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1C)NCc1nccc2ccccc12.I
InChIInChI=1S/C21H24N4.HI/c1-15-8-9-18(16(2)12-15)13-24-21(22-3)25-14-20-19-7-5-4-6-17(19)10-11-23-20;/h4-12H,13-14H2,1-3H3,(H2,22,24,25);1H
InChIKeyYDDFLHYWJFAVAU-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.33
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide

1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111937862) has the molecular formula C21H25IN4 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111937862
Molecular FormulaC21H25IN4
Molecular Weight460.36 g/mol
Exact Mass460.11
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1C)NCc1nccc2ccccc12.I
InChIInChI=1S/C21H24N4.HI/c1-15-8-9-18(16(2)12-15)13-24-21(22-3)25-14-20-19-7-5-4-6-17(19)10-11-23-20;/h4-12H,13-14H2,1-3H3,(H2,22,24,25);1H
InChIKeyYDDFLHYWJFAVAU-UHFFFAOYSA-N
XLogP4.33
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111635770
1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 75532621
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968725
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851154
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001124
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111937918
2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119132980
N-tert-butyl-2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383294
1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111937556
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111594333
1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 110957626

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide (CID 111937862) is 1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(C)cc1C)NCc1nccc2ccccc12.I.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is YDDFLHYWJFAVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4.HI/c1-15-8-9-18(16(2)12-15)13-24-21(22-3)25-14-20-19-7-5-4-6-17(19)10-11-23-20;/h4-12H,13-14H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide?
1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111937862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).