1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine

C21H24N4O — CID 111249233

IUPAC1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1nccc2ccccc12
InChIInChI=1S/C21H24N4O/c1-3-22-21(24-14-16-7-6-9-18(13-16)26-2)25-15-20-19-10-5-4-8-17(19)11-12-23-20/h4-13H,3,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyURGWGRMLOIHRGQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.50
Rot. Bonds6

About 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine

1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111249233) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111249233
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1nccc2ccccc12
InChIInChI=1S/C21H24N4O/c1-3-22-21(24-14-16-7-6-9-18(13-16)26-2)25-15-20-19-10-5-4-8-17(19)11-12-23-20/h4-13H,3,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyURGWGRMLOIHRGQ-UHFFFAOYSA-N
XLogP3.50
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.50
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'}

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Related Compounds

1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267227
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215669
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249359
1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249833
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249341

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine (CID 111249233) is 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCc1nccc2ccccc12.
What is the InChIKey of 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is URGWGRMLOIHRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-3-22-21(24-14-16-7-6-9-18(13-16)26-2)25-15-20-19-10-5-4-8-17(19)11-12-23-20/h4-13H,3,14-15H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine?
1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 348.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111249233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).