[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate

C16H14BrClN2O3 — CID 55481629

IUPAC[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1N
InChIInChI=1S/C16H14BrClN2O3/c1-9-3-2-4-11(15(9)19)16(22)23-8-14(21)20-13-6-5-10(17)7-12(13)18/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyBZEBSKTVUJRXEJ-UHFFFAOYSA-N
MW397.66 g/mol
LogP3.79
Rot. Bonds4

About [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate (PubChem CID 55481629) has the molecular formula C16H14BrClN2O3 and a molecular weight of 397.66 g/mol. Its IUPAC name is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate
PubChem CID55481629
Molecular FormulaC16H14BrClN2O3
Molecular Weight397.66 g/mol
Exact Mass395.99
IUPAC Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1N
InChIInChI=1S/C16H14BrClN2O3/c1-9-3-2-4-11(15(9)19)16(22)23-8-14(21)20-13-6-5-10(17)7-12(13)18/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyBZEBSKTVUJRXEJ-UHFFFAOYSA-N
XLogP3.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.66
LogP ≤ 53.79
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-amino-N-(4-bromo-2-chlorophenyl)-3-methylbenzamide
CID 43347143
2-(2-amino-3-methylphenyl)sulfanyl-N-(4-bromo-2-chlorophenyl)acetamide
CID 79130949
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate
CID 9067586
[2-(2-chloroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578232
[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365657
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
CID 17261039
[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 51616264
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758284
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30684694

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate?
The IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate (CID 55481629) is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate?
The canonical SMILES for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1N.
What is the InChIKey of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate?
The InChIKey is BZEBSKTVUJRXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O3/c1-9-3-2-4-11(15(9)19)16(22)23-8-14(21)20-13-6-5-10(17)7-12(13)18/h2-7H,8,19H2,1H3,(H,20,21).
What are the key properties of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate?
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate has a molecular weight of 397.66 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate is sourced from PubChem (CID 55481629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).