[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate

C15H18BrNO3 — CID 55318454

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-4-17(9-11(2)3)14(18)10-20-15(19)12-5-7-13(16)8-6-12/h5-8H,2,4,9-10H2,1,3H3
InChIKeyMRTSHECGSNNYIL-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.03
Rot. Bonds6

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 55318454) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate
PubChem CID55318454
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO3/c1-4-17(9-11(2)3)14(18)10-20-15(19)12-5-7-13(16)8-6-12/h5-8H,2,4,9-10H2,1,3H3
InChIKeyMRTSHECGSNNYIL-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate (CID 55318454) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate is C=C(C)CN(CC)C(=O)COC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is MRTSHECGSNNYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-4-17(9-11(2)3)14(18)10-20-15(19)12-5-7-13(16)8-6-12/h5-8H,2,4,9-10H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 340.22 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 55318454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).