3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride

C21H26ClFN2O3 — CID 120881103

IUPAC3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride
SMILESCCCOc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1OCC.Cl
InChIInChI=1S/C21H25FN2O3.ClH/c1-3-11-27-18-8-6-14(12-19(18)26-4-2)21(25)24-17-7-5-15-13-23-10-9-16(15)20(17)22;/h5-8,12,23H,3-4,9-11,13H2,1-2H3,(H,24,25);1H
InChIKeyOBOYXNNSFSFILS-UHFFFAOYSA-N
MW408.90 g/mol
LogP4.33
Rot. Bonds7

About 3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride

3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride (PubChem CID 120881103) has the molecular formula C21H26ClFN2O3 and a molecular weight of 408.90 g/mol. Its IUPAC name is 3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride
PubChem CID120881103
Molecular FormulaC21H26ClFN2O3
Molecular Weight408.90 g/mol
Exact Mass408.16
IUPAC Name3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride
SMILESCCCOc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1OCC.Cl
InChIInChI=1S/C21H25FN2O3.ClH/c1-3-11-27-18-8-6-14(12-19(18)26-4-2)21(25)24-17-7-5-15-13-23-10-9-16(15)20(17)22;/h5-8,12,23H,3-4,9-11,13H2,1-2H3,(H,24,25);1H
InChIKeyOBOYXNNSFSFILS-UHFFFAOYSA-N
XLogP4.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120883647
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
4-butan-2-yloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120882245
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride
CID 120882089
2-(2-ethoxyethoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120883699
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 120882700
4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide
CID 120883476
4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide
CID 120881228
2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridine-4-carboxamide;dihydrochloride
CID 120881367
3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120881911
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide
CID 120881058
N-(4-fluoro-2-methylphenyl)-3,4-dipropoxybenzamide
CID 8639946

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride?
The IUPAC name of 3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride (CID 120881103) is 3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride.
What is the SMILES notation for 3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride?
The canonical SMILES for 3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride is CCCOc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1OCC.Cl.
What is the InChIKey of 3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride?
The InChIKey is OBOYXNNSFSFILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3.ClH/c1-3-11-27-18-8-6-14(12-19(18)26-4-2)21(25)24-17-7-5-15-13-23-10-9-16(15)20(17)22;/h5-8,12,23H,3-4,9-11,13H2,1-2H3,(H,24,25);1H.
What are the key properties of 3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride?
3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride has a molecular weight of 408.90 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride is sourced from PubChem (CID 120881103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).