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

C21H21F3N4 — CID 111267227

IUPAC1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1nccc2ccccc12
InChIInChI=1S/C21H21F3N4/c1-2-25-20(27-13-15-6-5-8-17(12-15)21(22,23)24)28-14-19-18-9-4-3-7-16(18)10-11-26-19/h3-12H,2,13-14H2,1H3,(H2,25,27,28)
InChIKeyYCHFIGSLPQJQJF-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.51
Rot. Bonds5

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

1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267227) has the molecular formula C21H21F3N4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267227
Molecular FormulaC21H21F3N4
Molecular Weight386.42 g/mol
Exact Mass386.17
IUPAC Name1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1nccc2ccccc12
InChIInChI=1S/C21H21F3N4/c1-2-25-20(27-13-15-6-5-8-17(12-15)21(22,23)24)28-14-19-18-9-4-3-7-16(18)10-11-26-19/h3-12H,2,13-14H2,1H3,(H2,25,27,28)
InChIKeyYCHFIGSLPQJQJF-UHFFFAOYSA-N
XLogP4.51
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.51
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-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249233
1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268424
1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267668
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111774455
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267309
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
1-ethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267486
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513813
N-ethyl-2-[3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111267273
1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215669
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267227) is 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1nccc2ccccc12.
What is the InChIKey of 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is YCHFIGSLPQJQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4/c1-2-25-20(27-13-15-6-5-8-17(12-15)21(22,23)24)28-14-19-18-9-4-3-7-16(18)10-11-26-19/h3-12H,2,13-14H2,1H3,(H2,25,27,28).
What are the key properties of 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 386.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).