[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium

C20H27FN3O+ — CID 7495842

IUPAC[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNC(=O)Cc2ccc(F)cc2)[NH+](C)C)cc1
InChIInChI=1S/C20H26FN3O/c1-23(2)18-11-7-16(8-12-18)19(24(3)4)14-22-20(25)13-15-5-9-17(21)10-6-15/h5-12,19H,13-14H2,1-4H3,(H,22,25)/p+1/t19-/m0/s1
InChIKeyMBCDZVTYTIPFGI-IBGZPJMESA-O
MW344.45 g/mol
LogP1.44
Rot. Bonds7

About [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium

[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium (PubChem CID 7495842) has the molecular formula C20H27FN3O+ and a molecular weight of 344.45 g/mol. Its IUPAC name is [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
PubChem CID7495842
Molecular FormulaC20H27FN3O+
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNC(=O)Cc2ccc(F)cc2)[NH+](C)C)cc1
InChIInChI=1S/C20H26FN3O/c1-23(2)18-11-7-16(8-12-18)19(24(3)4)14-22-20(25)13-15-5-9-17(21)10-6-15/h5-12,19H,13-14H2,1-4H3,(H,22,25)/p+1/t19-/m0/s1
InChIKeyMBCDZVTYTIPFGI-IBGZPJMESA-O
XLogP1.44
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639202
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-(4-fluorophenyl)acetamide
CID 7495843
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495970
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496720
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-(4-fluorophenyl)acetamide
CID 7496721
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(4-ethoxy-4-oxobutanoyl)amino]ethyl]-dimethylazanium
CID 7496089
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639176
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-dimethylazanium
CID 7496139
[(1S)-2-[[2-(4-bromophenyl)acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 2098274
[(1S)-2-(cyclopentanecarbonylamino)-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495828
[(1S)-1-[4-(dimethylamino)phenyl]-2-(phenoxycarbonylamino)ethyl]-dimethylazanium
CID 7496155

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium (CID 7495842) is [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium is CN(C)c1ccc([C@H](CNC(=O)Cc2ccc(F)cc2)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium?
The InChIKey is MBCDZVTYTIPFGI-IBGZPJMESA-O. The full InChI is InChI=1S/C20H26FN3O/c1-23(2)18-11-7-16(8-12-18)19(24(3)4)14-22-20(25)13-15-5-9-17(21)10-6-15/h5-12,19H,13-14H2,1-4H3,(H,22,25)/p+1/t19-/m0/s1.
What are the key properties of [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium?
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium has a molecular weight of 344.45 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7495842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).