[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium

C22H30FN4O2+ — CID 7639202

IUPAC[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCc2ccc(F)cc2)[NH+](C)C)cc1
InChIInChI=1S/C22H29FN4O2/c1-26(2)19-11-7-17(8-12-19)20(27(3)4)15-25-22(29)21(28)24-14-13-16-5-9-18(23)10-6-16/h5-12,20H,13-15H2,1-4H3,(H,24,28)(H,25,29)/p+1/t20-/m1/s1
InChIKeyQJRNEAYHHRIEGA-HXUWFJFHSA-O
MW401.51 g/mol
LogP0.55
Rot. Bonds8

About [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium

[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium (PubChem CID 7639202) has the molecular formula C22H30FN4O2+ and a molecular weight of 401.51 g/mol. Its IUPAC name is [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
PubChem CID7639202
Molecular FormulaC22H30FN4O2+
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCc2ccc(F)cc2)[NH+](C)C)cc1
InChIInChI=1S/C22H29FN4O2/c1-26(2)19-11-7-17(8-12-19)20(27(3)4)15-25-22(29)21(28)24-14-13-16-5-9-18(23)10-6-16/h5-12,20H,13-15H2,1-4H3,(H,24,28)(H,25,29)/p+1/t20-/m1/s1
InChIKeyQJRNEAYHHRIEGA-HXUWFJFHSA-O
XLogP0.55
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639277
N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 7639205
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495842
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639176
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639281
N-[2-(4-chlorophenyl)ethyl]-N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 7639197
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]amino]ethyl]-dimethylazanium
CID 7192228
[(1S)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639230
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639300
4-[1-[2-(4-fluorophenyl)ethylamino]ethyl]-N,N-dimethylaniline
CID 43758274
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192177

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium (CID 7639202) is [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium is CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCc2ccc(F)cc2)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The InChIKey is QJRNEAYHHRIEGA-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H29FN4O2/c1-26(2)19-11-7-17(8-12-19)20(27(3)4)15-25-22(29)21(28)24-14-13-16-5-9-18(23)10-6-16/h5-12,20H,13-15H2,1-4H3,(H,24,28)(H,25,29)/p+1/t20-/m1/s1.
What are the key properties of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium?
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium has a molecular weight of 401.51 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7639202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).