3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane

C25H33F3N4O5 — CID 143173110

IUPAC3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane
SMILESCC.CCCNC(=O)CCO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(C)cc2F)c(F)c1F
InChIInChI=1S/C23H27F3N4O5.C2H6/c1-3-7-27-19(32)6-9-34-28-13-15-12-16(23(33)30-35-10-8-31)22(21(26)20(15)25)29-18-5-4-14(2)11-17(18)24;1-2/h4-5,11-13,29,31H,3,6-10H2,1-2H3,(H,27,32)(H,30,33);1-2H3/b28-13+;
InChIKeyGTHFZHSMQIEOEW-SLSLNKSHSA-N
MW526.56 g/mol
LogP4.10
Rot. Bonds13

About 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane

3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane (PubChem CID 143173110) has the molecular formula C25H33F3N4O5 and a molecular weight of 526.56 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane
PubChem CID143173110
Molecular FormulaC25H33F3N4O5
Molecular Weight526.56 g/mol
Exact Mass526.24
IUPAC Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane
SMILESCC.CCCNC(=O)CCO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(C)cc2F)c(F)c1F
InChIInChI=1S/C23H27F3N4O5.C2H6/c1-3-7-27-19(32)6-9-34-28-13-15-12-16(23(33)30-35-10-8-31)22(21(26)20(15)25)29-18-5-4-14(2)11-17(18)24;1-2/h4-5,11-13,29,31H,3,6-10H2,1-2H3,(H,27,32)(H,30,33);1-2H3/b28-13+;
InChIKeyGTHFZHSMQIEOEW-SLSLNKSHSA-N
XLogP4.10
TPSA121.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(Z)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019291
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyethoxyiminomethyl]benzamide
CID 143019288
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-(2-hydroxy-2-methylpropoxy)iminomethyl]benzamide
CID 143019238
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019240
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-pyridin-4-ylmethoxyiminomethyl]benzamide
CID 143019243
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-[4-(methylamino)-4-oxobutoxy]iminomethyl]benzamide
CID 23132369
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-(2-methylpropanoylamino)ethoxyiminomethyl]benzamide
CID 59348024
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-(3-hydroxypropoxyiminomethyl)benzamide
CID 85426389
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methylsulfanylethoxyiminomethyl]benzamide
CID 11433043
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methoxy-3-methylbutoxy)iminomethyl]benzamide
CID 72804192
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)ethoxy]-5-(2-hydroxyethoxyiminomethyl)benzamide
CID 72822890
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-2-methoxyiminoethoxyiminomethyl]benzamide
CID 172962885

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane (CID 143173110) is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane is CC.CCCNC(=O)CCO/N=C/c1cc(C(=O)NOCCO)c(Nc2ccc(C)cc2F)c(F)c1F.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane?
The InChIKey is GTHFZHSMQIEOEW-SLSLNKSHSA-N. The full InChI is InChI=1S/C23H27F3N4O5.C2H6/c1-3-7-27-19(32)6-9-34-28-13-15-12-16(23(33)30-35-10-8-31)22(21(26)20(15)25)29-18-5-4-14(2)11-17(18)24;1-2/h4-5,11-13,29,31H,3,6-10H2,1-2H3,(H,27,32)(H,30,33);1-2H3/b28-13+;.
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane?
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane has a molecular weight of 526.56 g/mol, XLogP of 4.10, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(E)-[3-oxo-3-(propylamino)propoxy]iminomethyl]benzamide;ethane is sourced from PubChem (CID 143173110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).