[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

C17H17BrN2O3 — CID 7149336

IUPAC[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCCc1ccccc1NC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C17H17BrN2O3/c1-2-11-5-3-4-6-15(11)20-16(21)10-23-17(22)13-9-12(18)7-8-14(13)19/h3-9H,2,10,19H2,1H3,(H,20,21)
InChIKeyKHJLRHFKVJGTSB-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.39
Rot. Bonds5

About [2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149336) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149336
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCCc1ccccc1NC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C17H17BrN2O3/c1-2-11-5-3-4-6-15(11)20-16(21)10-23-17(22)13-9-12(18)7-8-14(13)19/h3-9H,2,10,19H2,1H3,(H,20,21)
InChIKeyKHJLRHFKVJGTSB-UHFFFAOYSA-N
XLogP3.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149321
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149168
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 24557017
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149171
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149341
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-(2-ethylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840630
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149238
[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149336) is [2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is CCc1ccccc1NC(=O)COC(=O)c1cc(Br)ccc1N.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is KHJLRHFKVJGTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-2-11-5-3-4-6-15(11)20-16(21)10-23-17(22)13-9-12(18)7-8-14(13)19/h3-9H,2,10,19H2,1H3,(H,20,21).
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 377.24 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).