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

C12H14BrN3O4 — CID 7149238

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H14BrN3O4/c1-2-15-12(19)16-10(17)6-20-11(18)8-5-7(13)3-4-9(8)14/h3-5H,2,6,14H2,1H3,(H2,15,16,17,19)
InChIKeyMRMJRYWXZSIYIL-UHFFFAOYSA-N
MW344.17 g/mol
LogP1.03
Rot. Bonds4

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

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149238) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149238
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H14BrN3O4/c1-2-15-12(19)16-10(17)6-20-11(18)8-5-7(13)3-4-9(8)14/h3-5H,2,6,14H2,1H3,(H2,15,16,17,19)
InChIKeyMRMJRYWXZSIYIL-UHFFFAOYSA-N
XLogP1.03
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.03
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-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
CID 8808804
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149210
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149206
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate
CID 7149189
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771432
[2-(ethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2554887
[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149336
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2630424
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511496
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149168

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149238) is [2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate is CCNC(=O)NC(=O)COC(=O)c1cc(Br)ccc1N.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is MRMJRYWXZSIYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-2-15-12(19)16-10(17)6-20-11(18)8-5-7(13)3-4-9(8)14/h3-5H,2,6,14H2,1H3,(H2,15,16,17,19).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 344.17 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).