4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide

C22H26FN3O2 — CID 120881228

IUPAC4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide
SMILESCCCN(CC)C(=O)c1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1
InChIInChI=1S/C22H26FN3O2/c1-3-13-26(4-2)22(28)16-7-5-15(6-8-16)21(27)25-19-10-9-17-14-24-12-11-18(17)20(19)23/h5-10,24H,3-4,11-14H2,1-2H3,(H,25,27)
InChIKeyUOHVGYJMEMOSBJ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.60
Rot. Bonds6

About 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide

4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide (PubChem CID 120881228) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide
PubChem CID120881228
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide
SMILESCCCN(CC)C(=O)c1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1
InChIInChI=1S/C22H26FN3O2/c1-3-13-26(4-2)22(28)16-7-5-15(6-8-16)21(27)25-19-10-9-17-14-24-12-11-18(17)20(19)23/h5-10,24H,3-4,11-14H2,1-2H3,(H,25,27)
InChIKeyUOHVGYJMEMOSBJ-UHFFFAOYSA-N
XLogP3.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide with MolForge

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-N',N'-dipropylbutanediamide
CID 120883280
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(propylsulfonylamino)benzamide;hydrochloride
CID 120882089
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
CID 120881504
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
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-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride
CID 120881313
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 120882700
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,5-dimethyl-1-propylpyrazole-4-carboxamide
CID 120882646
3,5-diacetamido-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 120881524
3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride
CID 120881103

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide (CID 120881228) is 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide is CCCN(CC)C(=O)c1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1.
What is the InChIKey of 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide?
The InChIKey is UOHVGYJMEMOSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-3-13-26(4-2)22(28)16-7-5-15(6-8-16)21(27)25-19-10-9-17-14-24-12-11-18(17)20(19)23/h5-10,24H,3-4,11-14H2,1-2H3,(H,25,27).
What are the key properties of 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide?
4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 120881228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).