1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine

C21H24N4 — CID 111635770

IUPAC1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
SMILESCCc1ccccc1CN/C(=N\C)NCc1nccc2ccccc12
InChIInChI=1S/C21H24N4/c1-3-16-8-4-5-10-18(16)14-24-21(22-2)25-15-20-19-11-7-6-9-17(19)12-13-23-20/h4-13H,3,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyOTURDMPVSLTXNL-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.66
Rot. Bonds5

About 1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine

1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine (PubChem CID 111635770) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
PubChem CID111635770
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
SMILESCCc1ccccc1CN/C(=N\C)NCc1nccc2ccccc12
InChIInChI=1S/C21H24N4/c1-3-16-8-4-5-10-18(16)14-24-21(22-2)25-15-20-19-11-7-6-9-17(19)12-13-23-20/h4-13H,3,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyOTURDMPVSLTXNL-UHFFFAOYSA-N
XLogP3.66
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.66
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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851154
1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 75532621
1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111937862
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
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-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-[(2-ethylphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111636280
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-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine (CID 111635770) is 1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine is CCc1ccccc1CN/C(=N\C)NCc1nccc2ccccc12.
What is the InChIKey of 1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
The InChIKey is OTURDMPVSLTXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-3-16-8-4-5-10-18(16)14-24-21(22-2)25-15-20-19-11-7-6-9-17(19)12-13-23-20/h4-13H,3,14-15H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine?
1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine has a molecular weight of 332.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111635770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).