[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate

C17H16BrN3O4 — CID 4234915

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)ccc1Br
InChIInChI=1S/C17H16BrN3O4/c1-10-8-13(6-7-14(10)18)20-15(22)9-25-16(23)11-2-4-12(5-3-11)21-17(19)24/h2-8H,9H2,1H3,(H,20,22)(H3,19,21,24)
InChIKeyOFOUVECVTJRUFT-UHFFFAOYSA-N
MW406.24 g/mol
LogP3.04
Rot. Bonds5

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate (PubChem CID 4234915) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
PubChem CID4234915
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)ccc1Br
InChIInChI=1S/C17H16BrN3O4/c1-10-8-13(6-7-14(10)18)20-15(22)9-25-16(23)11-2-4-12(5-3-11)21-17(19)24/h2-8H,9H2,1H3,(H,20,22)(H3,19,21,24)
InChIKeyOFOUVECVTJRUFT-UHFFFAOYSA-N
XLogP3.04
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210798
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991388
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 7777348
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 23884703
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate
CID 33056529
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623672
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2397397
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate (CID 4234915) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate is Cc1cc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The InChIKey is OFOUVECVTJRUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-10-8-13(6-7-14(10)18)20-15(22)9-25-16(23)11-2-4-12(5-3-11)21-17(19)24/h2-8H,9H2,1H3,(H,20,22)(H3,19,21,24).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate has a molecular weight of 406.24 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 4234915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).