2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide

C25H28FN3O3 — CID 5031149

IUPAC2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide
SMILESCC12CCC(CC1=NNC(=O)c1ccccc1OCC(=O)Nc1ccccc1F)C2(C)C
InChIInChI=1S/C25H28FN3O3/c1-24(2)16-12-13-25(24,3)21(14-16)28-29-23(31)17-8-4-7-11-20(17)32-15-22(30)27-19-10-6-5-9-18(19)26/h4-11,16H,12-15H2,1-3H3,(H,27,30)(H,29,31)
InChIKeyJQQARAYVABICFB-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.78
Rot. Bonds6

About 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide

2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide (PubChem CID 5031149) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide.

Molecular Properties

Compound Name2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide
PubChem CID5031149
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide
SMILESCC12CCC(CC1=NNC(=O)c1ccccc1OCC(=O)Nc1ccccc1F)C2(C)C
InChIInChI=1S/C25H28FN3O3/c1-24(2)16-12-13-25(24,3)21(14-16)28-29-23(31)17-8-4-7-11-20(17)32-15-22(30)27-19-10-6-5-9-18(19)26/h4-11,16H,12-15H2,1-3H3,(H,27,30)(H,29,31)
InChIKeyJQQARAYVABICFB-UHFFFAOYSA-N
XLogP4.78
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenoxy)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 74042000
2-fluoro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328031
2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646
N-(cyclopropylmethyl)-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 34822016
2-[(Z)-[amino-(2-methoxyphenyl)methylidene]amino]oxy-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 55412039
2-[2-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 120816990
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
N-(2,4-difluorophenyl)-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 26360256
2-(3-methylphenoxy)-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 9371026
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-(2-fluoro-4-methylphenyl)benzamide
CID 26523025
[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate
CID 55317937
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 56560569

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide?
The IUPAC name of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide (CID 5031149) is 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide.
What is the SMILES notation for 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide?
The canonical SMILES for 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide is CC12CCC(CC1=NNC(=O)c1ccccc1OCC(=O)Nc1ccccc1F)C2(C)C.
What is the InChIKey of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide?
The InChIKey is JQQARAYVABICFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-24(2)16-12-13-25(24,3)21(14-16)28-29-23(31)17-8-4-7-11-20(17)32-15-22(30)27-19-10-6-5-9-18(19)26/h4-11,16H,12-15H2,1-3H3,(H,27,30)(H,29,31).
What are the key properties of 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide?
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide has a molecular weight of 437.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide is sourced from PubChem (CID 5031149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).