3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane

C20H23BrF2N2O4 — CID 143542763

IUPAC3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane
SMILESCC.COc1ccc(/C(N)=C(\Br)OCCOc2ccc(F)c(C(N)=O)c2F)cc1
InChIInChI=1S/C18H17BrF2N2O4.C2H6/c1-25-11-4-2-10(3-5-11)16(22)17(19)27-9-8-26-13-7-6-12(20)14(15(13)21)18(23)24;1-2/h2-7H,8-9,22H2,1H3,(H2,23,24);1-2H3/b17-16-;
InChIKeyZVGPAICVYUVINC-XYJRJTJESA-N
MW473.31 g/mol
LogP4.17
Rot. Bonds8

About 3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane

3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane (PubChem CID 143542763) has the molecular formula C20H23BrF2N2O4 and a molecular weight of 473.31 g/mol. Its IUPAC name is 3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane.

Molecular Properties

Compound Name3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane
PubChem CID143542763
Molecular FormulaC20H23BrF2N2O4
Molecular Weight473.31 g/mol
Exact Mass472.08
IUPAC Name3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane
SMILESCC.COc1ccc(/C(N)=C(\Br)OCCOc2ccc(F)c(C(N)=O)c2F)cc1
InChIInChI=1S/C18H17BrF2N2O4.C2H6/c1-25-11-4-2-10(3-5-11)16(22)17(19)27-9-8-26-13-7-6-12(20)14(15(13)21)18(23)24;1-2/h2-7H,8-9,22H2,1H3,(H2,23,24);1-2H3/b17-16-;
InChIKeyZVGPAICVYUVINC-XYJRJTJESA-N
XLogP4.17
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloropentoxy)-2,6-difluorobenzamide
CID 66546028
methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate
CID 59402682
2,6-difluoro-3-[[4-(4-methoxyphenyl)-5-(methylperoxymethyl)-1,3-thiazol-2-yl]methoxy]benzamide
CID 87431335
2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 40751117
2,6-difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzamide;ethane
CID 143542941
3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157206
1-(5-bromopentyl)-4-(trifluoromethyl)benzene;1-bromo-4-(trifluoromethyl)benzene;1,4-dibromobutane;2,6-difluoro-3-[5-[4-(trifluoromethoxy)phenyl]pentoxy]benzamide
CID 160858601
3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide
CID 130301550
3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 70980098
2,6-difluoro-3-[[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methoxy]benzamide
CID 59402708
3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide
CID 70839867
2,6-difluoro-3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]benzamide
CID 59402749

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane?
The IUPAC name of 3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane (CID 143542763) is 3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane.
What is the SMILES notation for 3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane?
The canonical SMILES for 3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane is CC.COc1ccc(/C(N)=C(\Br)OCCOc2ccc(F)c(C(N)=O)c2F)cc1.
What is the InChIKey of 3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane?
The InChIKey is ZVGPAICVYUVINC-XYJRJTJESA-N. The full InChI is InChI=1S/C18H17BrF2N2O4.C2H6/c1-25-11-4-2-10(3-5-11)16(22)17(19)27-9-8-26-13-7-6-12(20)14(15(13)21)18(23)24;1-2/h2-7H,8-9,22H2,1H3,(H2,23,24);1-2H3/b17-16-;.
What are the key properties of 3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane?
3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane has a molecular weight of 473.31 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-amino-1-bromo-2-(4-methoxyphenyl)ethenoxy]ethoxy]-2,6-difluorobenzamide;ethane is sourced from PubChem (CID 143542763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).