1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine

C18H24N4 — CID 110957626

IUPAC1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1nccc2ccccc12)NC1CCCCC1
InChIInChI=1S/C18H24N4/c1-19-18(22-15-8-3-2-4-9-15)21-13-17-16-10-6-5-7-14(16)11-12-20-17/h5-7,10-12,15H,2-4,8-9,13H2,1H3,(H2,19,21,22)
InChIKeyBKNDWLOSTYYFFT-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.23
Rot. Bonds3

About 1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine

1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine (PubChem CID 110957626) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
PubChem CID110957626
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1nccc2ccccc12)NC1CCCCC1
InChIInChI=1S/C18H24N4/c1-19-18(22-15-8-3-2-4-9-15)21-13-17-16-10-6-5-7-14(16)11-12-20-17/h5-7,10-12,15H,2-4,8-9,13H2,1H3,(H2,19,21,22)
InChIKeyBKNDWLOSTYYFFT-UHFFFAOYSA-N
XLogP3.23
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.23
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'}

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Related Compounds

1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 119132732
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909667
1-cyclohexyl-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968058
1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 75532621
1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 119150357
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968725
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001124
1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111635770
1-cyclobutyl-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119140089
2-[[N-(isoquinolin-1-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119132980
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111270043
1-cyclopentyl-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111771191

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine (CID 110957626) is 1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine is C/N=C(\NCc1nccc2ccccc12)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
The InChIKey is BKNDWLOSTYYFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-19-18(22-15-8-3-2-4-9-15)21-13-17-16-10-6-5-7-14(16)11-12-20-17/h5-7,10-12,15H,2-4,8-9,13H2,1H3,(H2,19,21,22).
What are the key properties of 1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine has a molecular weight of 296.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 110957626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).