[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate

C13H16BrNO4 — CID 2524308

IUPAC[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
SMILESCCCNC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C13H16BrNO4/c1-3-6-15-12(16)8-19-13(17)10-7-9(18-2)4-5-11(10)14/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyJIMGKWZNPOKAEK-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.14
Rot. Bonds6

About [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate

[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2524308) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
PubChem CID2524308
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
SMILESCCCNC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C13H16BrNO4/c1-3-6-15-12(16)8-19-13(17)10-7-9(18-2)4-5-11(10)14/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyJIMGKWZNPOKAEK-UHFFFAOYSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8733812
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 7500277
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46795122
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530967
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8809046

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate (CID 2524308) is [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate is CCCNC(=O)COC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is JIMGKWZNPOKAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-3-6-15-12(16)8-19-13(17)10-7-9(18-2)4-5-11(10)14/h4-5,7H,3,6,8H2,1-2H3,(H,15,16).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate?
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 330.18 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2524308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).