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

C17H25IN4 — CID 111001124

IUPAC1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nccc2ccccc12)NC(C)C(C)C.I
InChIInChI=1S/C17H24N4.HI/c1-12(2)13(3)21-17(18-4)20-11-16-15-8-6-5-7-14(15)9-10-19-16;/h5-10,12-13H,11H2,1-4H3,(H2,18,20,21);1H
InChIKeyJJONIEWMDONTIM-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.56
Rot. Bonds4

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

1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111001124) has the molecular formula C17H25IN4 and a molecular weight of 412.32 g/mol. Its IUPAC name is 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111001124
Molecular FormulaC17H25IN4
Molecular Weight412.32 g/mol
Exact Mass412.11
IUPAC Name1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nccc2ccccc12)NC(C)C(C)C.I
InChIInChI=1S/C17H24N4.HI/c1-12(2)13(3)21-17(18-4)20-11-16-15-8-6-5-7-14(15)9-10-19-16;/h5-10,12-13H,11H2,1-4H3,(H2,18,20,21);1H
InChIKeyJJONIEWMDONTIM-UHFFFAOYSA-N
XLogP3.56
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.56
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-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-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111635770
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851154
1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 110957626
1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111937862
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111594333
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616699
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002774
1-[2-(3-fluorophenyl)ethyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111395141

Frequently Asked Questions

What is the IUPAC name of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111001124) is 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1nccc2ccccc12)NC(C)C(C)C.I.
What is the InChIKey of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is JJONIEWMDONTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4.HI/c1-12(2)13(3)21-17(18-4)20-11-16-15-8-6-5-7-14(15)9-10-19-16;/h5-10,12-13H,11H2,1-4H3,(H2,18,20,21);1H.
What are the key properties of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 412.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111001124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).