2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide

C23H30FN2O3+ — CID 8993428

IUPAC2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)NCCc1ccccc1F)CC2
InChIInChI=1S/C23H29FN2O3/c1-3-28-21-13-18-10-12-26(15-19(18)14-22(21)29-4-2)16-23(27)25-11-9-17-7-5-6-8-20(17)24/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3,(H,25,27)/p+1
InChIKeyDRXWNEHYGHPMPD-UHFFFAOYSA-O
MW401.50 g/mol
LogP1.92
Rot. Bonds9

About 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide

2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide (PubChem CID 8993428) has the molecular formula C23H30FN2O3+ and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
PubChem CID8993428
Molecular FormulaC23H30FN2O3+
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)NCCc1ccccc1F)CC2
InChIInChI=1S/C23H29FN2O3/c1-3-28-21-13-18-10-12-26(15-19(18)14-22(21)29-4-2)16-23(27)25-11-9-17-7-5-6-8-20(17)24/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3,(H,25,27)/p+1
InChIKeyDRXWNEHYGHPMPD-UHFFFAOYSA-O
XLogP1.92
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide with MolForge

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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
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897490
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 8992988
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
N-[2-(2-fluorophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8549219
2-(2-ethoxy-4-formylphenoxy)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9201182
2-ethoxy-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 27847921
1-[(2-ethoxyphenoxy)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108877434
N-[2-(2-fluorophenyl)ethyl]propanamide
CID 22380876
N-[2-(4-methoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897216
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8690981
N'-(4-ethoxyphenyl)-N-[2-(2-fluorophenyl)ethyl]propanediamide
CID 108948303

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-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide (CID 8993428) is 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide is CCOc1cc2c(cc1OCC)C[NH+](CC(=O)NCCc1ccccc1F)CC2.
What is the InChIKey of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The InChIKey is DRXWNEHYGHPMPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29FN2O3/c1-3-28-21-13-18-10-12-26(15-19(18)14-22(21)29-4-2)16-23(27)25-11-9-17-7-5-6-8-20(17)24/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3,(H,25,27)/p+1.
What are the key properties of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide has a molecular weight of 401.50 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 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-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 8993428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).