1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C22H25F3N4O — CID 111295627

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H25F3N4O/c1-26-21(27-12-10-16-6-8-19(9-7-16)22(23,24)25)28-14-20(30)29-13-11-17-4-2-3-5-18(17)15-29/h2-9H,10-15H2,1H3,(H2,26,27,28)
InChIKeyACRKVYQCAYXLOC-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.00
Rot. Bonds5

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295627) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295627
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H25F3N4O/c1-26-21(27-12-10-16-6-8-19(9-7-16)22(23,24)25)28-14-20(30)29-13-11-17-4-2-3-5-18(17)15-29/h2-9H,10-15H2,1H3,(H2,26,27,28)
InChIKeyACRKVYQCAYXLOC-UHFFFAOYSA-N
XLogP3.00
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.00
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-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295624
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472465
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111396263
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199367
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111396262
N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385205
tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885813
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474626
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615791
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258820
N-benzyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetamide
CID 111295693
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574181

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295627) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is ACRKVYQCAYXLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O/c1-26-21(27-12-10-16-6-8-19(9-7-16)22(23,24)25)28-14-20(30)29-13-11-17-4-2-3-5-18(17)15-29/h2-9H,10-15H2,1H3,(H2,26,27,28).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 418.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).