1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H20IN5 — CID 110968725

IUPAC1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCc1nccc2ccccc12.I
InChIInChI=1S/C18H19N5.HI/c1-19-18(22-12-15-7-4-5-10-20-15)23-13-17-16-8-3-2-6-14(16)9-11-21-17;/h2-11H,12-13H2,1H3,(H2,19,22,23);1H
InChIKeyMAFNHBHXFWCORB-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.11
Rot. Bonds4

About 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968725) has the molecular formula C18H20IN5 and a molecular weight of 433.30 g/mol. Its IUPAC name is 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968725
Molecular FormulaC18H20IN5
Molecular Weight433.30 g/mol
Exact Mass433.08
IUPAC Name1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCc1nccc2ccccc12.I
InChIInChI=1S/C18H19N5.HI/c1-19-18(22-12-15-7-4-5-10-20-15)23-13-17-16-8-3-2-6-14(16)9-11-21-17;/h2-11H,12-13H2,1H3,(H2,19,22,23);1H
InChIKeyMAFNHBHXFWCORB-UHFFFAOYSA-N
XLogP3.11
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 75532621
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-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932762
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616699
2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119132980
1-[(4-fluorophenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969505
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

Frequently Asked Questions

What is the IUPAC name of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968725) is 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCc1nccc2ccccc12.I.
What is the InChIKey of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is MAFNHBHXFWCORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5.HI/c1-19-18(22-12-15-7-4-5-10-20-15)23-13-17-16-8-3-2-6-14(16)9-11-21-17;/h2-11H,12-13H2,1H3,(H2,19,22,23);1H.
What are the key properties of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 433.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).