3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide

C22H17BrFN3O2 — CID 86809554

IUPAC3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3O2/c1-14(15-8-10-19(24)11-9-15)26-27-22(29)17-5-3-7-20(13-17)25-21(28)16-4-2-6-18(23)12-16/h2-13H,1H3,(H,25,28)(H,27,29)
InChIKeySJEGDFRVNGVBDG-UHFFFAOYSA-N
MW454.30 g/mol
LogP4.99
Rot. Bonds5

About 3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide

3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide (PubChem CID 86809554) has the molecular formula C22H17BrFN3O2 and a molecular weight of 454.30 g/mol. Its IUPAC name is 3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide
PubChem CID86809554
Molecular FormulaC22H17BrFN3O2
Molecular Weight454.30 g/mol
Exact Mass453.05
IUPAC Name3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1)c1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3O2/c1-14(15-8-10-19(24)11-9-15)26-27-22(29)17-5-3-7-20(13-17)25-21(28)16-4-2-6-18(23)12-16/h2-13H,1H3,(H,25,28)(H,27,29)
InChIKeySJEGDFRVNGVBDG-UHFFFAOYSA-N
XLogP4.99
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
N-(3-acetamidophenyl)-3-[(4-fluorobenzoyl)amino]benzamide
CID 39889179
4-bromo-N-[(Z)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide
CID 6296721
4-bromo-N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide
CID 5432360
N-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4300167
5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
CID 17349564
3-bromo-N-[1-(3-methylphenyl)ethylideneamino]benzamide
CID 3319660
3-bromo-N-[(E)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 7183815
N-[(E)-1-[3-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
CID 6958923
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
4-benzamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6272222
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 39818795

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide?
The IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide (CID 86809554) is 3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide?
The canonical SMILES for 3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide is CC(=NNC(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide?
The InChIKey is SJEGDFRVNGVBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O2/c1-14(15-8-10-19(24)11-9-15)26-27-22(29)17-5-3-7-20(13-17)25-21(28)16-4-2-6-18(23)12-16/h2-13H,1H3,(H,25,28)(H,27,29).
What are the key properties of 3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide?
3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide has a molecular weight of 454.30 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 86809554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).