[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium

C21H27F2N2O+ — CID 8688786

IUPAC[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium
SMILESCC(C)c1ccc(CCNC(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H26F2N2O/c1-14(2)17-6-4-16(5-7-17)10-11-24-21(26)13-25-15(3)19-9-8-18(22)12-20(19)23/h4-9,12,14-15,25H,10-11,13H2,1-3H3,(H,24,26)/p+1/t15-/m0/s1
InChIKeyBTDZHJAGCQYYHU-HNNXBMFYSA-O
MW361.46 g/mol
LogP3.07
Rot. Bonds8

About [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium

[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium (PubChem CID 8688786) has the molecular formula C21H27F2N2O+ and a molecular weight of 361.46 g/mol. Its IUPAC name is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium
PubChem CID8688786
Molecular FormulaC21H27F2N2O+
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium
SMILESCC(C)c1ccc(CCNC(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H26F2N2O/c1-14(2)17-6-4-16(5-7-17)10-11-24-21(26)13-25-15(3)19-9-8-18(22)12-20(19)23/h4-9,12,14-15,25H,10-11,13H2,1-3H3,(H,24,26)/p+1/t15-/m0/s1
InChIKeyBTDZHJAGCQYYHU-HNNXBMFYSA-O
XLogP3.07
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium with MolForge

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Related Compounds

2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8688787
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]azanium
CID 9336451
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8689088
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9368960
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9369197
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369729
[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 9307031
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9369502
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369639
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(4-fluorophenyl)acetate
CID 9198812
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]azanium
CID 9369566
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(naphthalen-2-ylamino)-2-oxoethyl]azanium
CID 9369869

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium?
The IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium (CID 8688786) is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium is CC(C)c1ccc(CCNC(=O)C[NH2+][C@@H](C)c2ccc(F)cc2F)cc1.
What is the InChIKey of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium?
The InChIKey is BTDZHJAGCQYYHU-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H26F2N2O/c1-14(2)17-6-4-16(5-7-17)10-11-24-21(26)13-25-15(3)19-9-8-18(22)12-20(19)23/h4-9,12,14-15,25H,10-11,13H2,1-3H3,(H,24,26)/p+1/t15-/m0/s1.
What are the key properties of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium?
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium has a molecular weight of 361.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium is sourced from PubChem (CID 8688786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).