1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide

C19H21IN4 — CID 75532621

IUPAC1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1nccc2ccccc12.I
InChIInChI=1S/C19H20N4.HI/c1-20-19(22-13-15-7-3-2-4-8-15)23-14-18-17-10-6-5-9-16(17)11-12-21-18;/h2-12H,13-14H2,1H3,(H2,20,22,23);1H
InChIKeyOPYBGGLVWHVPIP-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.72
Rot. Bonds4

About 1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide

1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 75532621) has the molecular formula C19H21IN4 and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID75532621
Molecular FormulaC19H21IN4
Molecular Weight432.31 g/mol
Exact Mass432.08
IUPAC Name1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1nccc2ccccc12.I
InChIInChI=1S/C19H20N4.HI/c1-20-19(22-13-15-7-3-2-4-8-15)23-14-18-17-10-6-5-9-16(17)11-12-21-18;/h2-12H,13-14H2,1H3,(H2,20,22,23);1H
InChIKeyOPYBGGLVWHVPIP-UHFFFAOYSA-N
XLogP3.72
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.72
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-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968725
1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111635770
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001124
1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111937862
1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111395141
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-(isoquinolin-1-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851154
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
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616699
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932762

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide (CID 75532621) is 1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCc1nccc2ccccc12.I.
What is the InChIKey of 1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is OPYBGGLVWHVPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4.HI/c1-20-19(22-13-15-7-3-2-4-8-15)23-14-18-17-10-6-5-9-16(17)11-12-21-18;/h2-12H,13-14H2,1H3,(H2,20,22,23);1H.
What are the key properties of 1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide?
1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 432.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 75532621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).