2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C18H25F3N3O4+ — CID 8993426

IUPAC2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)NC(=O)NCC(F)(F)F)CC2
InChIInChI=1S/C18H24F3N3O4/c1-3-27-14-7-12-5-6-24(9-13(12)8-15(14)28-4-2)10-16(25)23-17(26)22-11-18(19,20)21/h7-8H,3-6,9-11H2,1-2H3,(H2,22,23,25,26)/p+1
InChIKeyGBGUQYVMWBXXAB-UHFFFAOYSA-O
MW404.41 g/mol
LogP0.81
Rot. Bonds7

About 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8993426) has the molecular formula C18H25F3N3O4+ and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8993426
Molecular FormulaC18H25F3N3O4+
Molecular Weight404.41 g/mol
Exact Mass404.18
IUPAC Name2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)NC(=O)NCC(F)(F)F)CC2
InChIInChI=1S/C18H24F3N3O4/c1-3-27-14-7-12-5-6-24(9-13(12)8-15(14)28-4-2)10-16(25)23-17(26)22-11-18(19,20)21/h7-8H,3-6,9-11H2,1-2H3,(H2,22,23,25,26)/p+1
InChIKeyGBGUQYVMWBXXAB-UHFFFAOYSA-O
XLogP0.81
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
CID 8993384
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8993428
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11935497
N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8992883
N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2088213
3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide
CID 8993398
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993078
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897490
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 55628161
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8691425

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8993426) is 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is CCOc1cc2c(cc1OCC)C[NH+](CC(=O)NC(=O)NCC(F)(F)F)CC2.
What is the InChIKey of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is GBGUQYVMWBXXAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24F3N3O4/c1-3-27-14-7-12-5-6-24(9-13(12)8-15(14)28-4-2)10-16(25)23-17(26)22-11-18(19,20)21/h7-8H,3-6,9-11H2,1-2H3,(H2,22,23,25,26)/p+1.
What are the key properties of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 404.41 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8993426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).