[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate

C17H15BrFN3O4 — CID 55424504

IUPAC[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C17H15BrFN3O4/c18-12-3-1-2-4-14(12)22-15(23)8-21-16(24)9-26-17(25)11-6-5-10(19)7-13(11)20/h1-7H,8-9,20H2,(H,21,24)(H,22,23)
InChIKeyFCHNSTLFBJKVAZ-UHFFFAOYSA-N
MW424.23 g/mol
LogP2.08
Rot. Bonds6

About [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate

[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 55424504) has the molecular formula C17H15BrFN3O4 and a molecular weight of 424.23 g/mol. Its IUPAC name is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID55424504
Molecular FormulaC17H15BrFN3O4
Molecular Weight424.23 g/mol
Exact Mass423.02
IUPAC Name[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C17H15BrFN3O4/c18-12-3-1-2-4-14(12)22-15(23)8-21-16(24)9-26-17(25)11-6-5-10(19)7-13(11)20/h1-7H,8-9,20H2,(H,21,24)(H,22,23)
InChIKeyFCHNSTLFBJKVAZ-UHFFFAOYSA-N
XLogP2.08
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 55397271
[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509052
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate
CID 27998134
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-(2-bromophenyl)acetamide
CID 34648957
2-(2-amino-4-fluorophenoxy)-N-(2-bromophenyl)acetamide
CID 62368515
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346632
[2-(2-bromoanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629644
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196541
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
N-(2-bromophenyl)-2-[[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 8503107
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864568

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 55424504) is [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate is Nc1cc(F)ccc1C(=O)OCC(=O)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is FCHNSTLFBJKVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O4/c18-12-3-1-2-4-14(12)22-15(23)8-21-16(24)9-26-17(25)11-6-5-10(19)7-13(11)20/h1-7H,8-9,20H2,(H,21,24)(H,22,23).
What are the key properties of [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 424.23 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 55424504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).