[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate

C21H21F2NO3 — CID 46821270

IUPAC[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate
SMILESCC(NC(=O)COC(=O)c1c(F)cccc1F)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H21F2NO3/c1-13(15-10-9-14-5-2-3-6-16(14)11-15)24-19(25)12-27-21(26)20-17(22)7-4-8-18(20)23/h4,7-11,13H,2-3,5-6,12H2,1H3,(H,24,25)
InChIKeyIOYUZKHBCJEDQH-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.88
Rot. Bonds5

About [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate

[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate (PubChem CID 46821270) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate
PubChem CID46821270
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate
SMILESCC(NC(=O)COC(=O)c1c(F)cccc1F)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H21F2NO3/c1-13(15-10-9-14-5-2-3-6-16(14)11-15)24-19(25)12-27-21(26)20-17(22)7-4-8-18(20)23/h4,7-11,13H,2-3,5-6,12H2,1H3,(H,24,25)
InChIKeyIOYUZKHBCJEDQH-UHFFFAOYSA-N
XLogP3.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate
CID 8872401
2-(2-fluorophenoxy)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9395568
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 9063282
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] thiophene-2-carboxylate
CID 8868827
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 18123486
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 4-(hydroxymethyl)benzoate
CID 18197044
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 30343999
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-formylbenzoate
CID 8867330
2-(4-fluorophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9396086
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639772
N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 94487638
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate (CID 46821270) is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate is CC(NC(=O)COC(=O)c1c(F)cccc1F)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate?
The InChIKey is IOYUZKHBCJEDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-13(15-10-9-14-5-2-3-6-16(14)11-15)24-19(25)12-27-21(26)20-17(22)7-4-8-18(20)23/h4,7-11,13H,2-3,5-6,12H2,1H3,(H,24,25).
What are the key properties of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate?
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate has a molecular weight of 373.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 46821270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).