cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane

C26H31CsFN3O2-2 — CID 166165935

IUPACcesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane
SMILESCC.[CH2-]N(CC[NH-])c1cccc(-c2cccc(-c3ccc(NC(C)=O)c(F)c3)c2O)c1.[CH3-].[Cs+]
InChIInChI=1S/C23H22FN3O2.C2H6.CH3.Cs/c1-15(28)26-22-10-9-17(14-21(22)24)20-8-4-7-19(23(20)29)16-5-3-6-18(13-16)27(2)12-11-25;1-2;;/h3-10,13-14,25,29H,2,11-12H2,1H3,(H,26,28);1-2H3;1H3;/q-2;;-1;+1
InChIKeyWDDNHCSVRCZAFW-UHFFFAOYSA-N
MW569.46 g/mol
LogP3.95
Rot. Bonds6

About cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane

cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane (PubChem CID 166165935) has the molecular formula C26H31CsFN3O2-2 and a molecular weight of 569.46 g/mol. Its IUPAC name is cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane.

Molecular Properties

Compound Namecesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane
PubChem CID166165935
Molecular FormulaC26H31CsFN3O2-2
Molecular Weight569.46 g/mol
Exact Mass569.15
IUPAC Namecesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane
SMILESCC.[CH2-]N(CC[NH-])c1cccc(-c2cccc(-c3ccc(NC(C)=O)c(F)c3)c2O)c1.[CH3-].[Cs+]
InChIInChI=1S/C23H22FN3O2.C2H6.CH3.Cs/c1-15(28)26-22-10-9-17(14-21(22)24)20-8-4-7-19(23(20)29)16-5-3-6-18(13-16)27(2)12-11-25;1-2;;/h3-10,13-14,25,29H,2,11-12H2,1H3,(H,26,28);1-2H3;1H3;/q-2;;-1;+1
InChIKeyWDDNHCSVRCZAFW-UHFFFAOYSA-N
XLogP3.95
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide
CID 166166783
N-[2-fluoro-4-[2-hydroxy-3-(3-methoxyphenyl)phenyl]phenyl]acetamide
CID 166167308
N-[2-fluoro-4-[2-hydroxy-3-(4-propan-2-yloxyphenyl)phenyl]phenyl]acetamide
CID 166166988
N-[2-fluoro-4-[2-hydroxy-3-(1-methylbenzimidazol-5-yl)phenyl]phenyl]acetamide
CID 166167429
N-[2-fluoro-4-[2-hydroxy-3-[2-[(4-hydroxy-3-methylbutyl)-methylamino]-4-pyridinyl]phenyl]phenyl]acetamide
CID 171796060
N-[4-[3-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide
CID 166165723
N-[2-fluoro-4-[2-hydroxy-3-[3-[(2R)-2-methylpiperazin-1-yl]phenyl]phenyl]phenyl]acetamide
CID 166166341
N-[4-[3-[3-[(2S)-2-ethylpiperazin-1-yl]phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide
CID 174259409
N-[4-[3-[3-(2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-2-hydroxyphenyl]-2-fluorophenyl]acetamide
CID 166166934
N-[2-fluoro-4-[3-(2-fluoro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]phenyl]acetamide
CID 166167141
N-[4-[3-(2-chloro-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide
CID 166165946
N-[2-fluoro-4-[2-hydroxy-3-(4-piperazin-1-yl-2-pyridinyl)phenyl]phenyl]acetamide
CID 166165621

Frequently Asked Questions

What is the IUPAC name of cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane?
The IUPAC name of cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane (CID 166165935) is cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane.
What is the SMILES notation for cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane?
The canonical SMILES for cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane is CC.[CH2-]N(CC[NH-])c1cccc(-c2cccc(-c3ccc(NC(C)=O)c(F)c3)c2O)c1.[CH3-].[Cs+].
What is the InChIKey of cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane?
The InChIKey is WDDNHCSVRCZAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2.C2H6.CH3.Cs/c1-15(28)26-22-10-9-17(14-21(22)24)20-8-4-7-19(23(20)29)16-5-3-6-18(13-16)27(2)12-11-25;1-2;;/h3-10,13-14,25,29H,2,11-12H2,1H3,(H,26,28);1-2H3;1H3;/q-2;;-1;+1.
What are the key properties of cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane?
cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane has a molecular weight of 569.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;2-[3-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-N-methanidylanilino]ethylazanide;carbanide;ethane is sourced from PubChem (CID 166165935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).