tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate

C19H28BrNO4 — CID 87978072

IUPACtert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate
SMILESCCOC(Br)Cc1ccc(NCCCC(=O)OC(C)(C)C)c(C=O)c1
InChIInChI=1S/C19H28BrNO4/c1-5-24-17(20)12-14-8-9-16(15(11-14)13-22)21-10-6-7-18(23)25-19(2,3)4/h8-9,11,13,17,21H,5-7,10,12H2,1-4H3
InChIKeyNRNNMEPKCPHJDW-UHFFFAOYSA-N
MW414.34 g/mol
LogP4.33
Rot. Bonds10

About tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate

tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate (PubChem CID 87978072) has the molecular formula C19H28BrNO4 and a molecular weight of 414.34 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate
PubChem CID87978072
Molecular FormulaC19H28BrNO4
Molecular Weight414.34 g/mol
Exact Mass413.12
IUPAC Nametert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate
SMILESCCOC(Br)Cc1ccc(NCCCC(=O)OC(C)(C)C)c(C=O)c1
InChIInChI=1S/C19H28BrNO4/c1-5-24-17(20)12-14-8-9-16(15(11-14)13-22)21-10-6-7-18(23)25-19(2,3)4/h8-9,11,13,17,21H,5-7,10,12H2,1-4H3
InChIKeyNRNNMEPKCPHJDW-UHFFFAOYSA-N
XLogP4.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate 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

tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate
CID 22328906
tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139
tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate
CID 147120762
tert-butyl 3-(benzylamino)propanoate
CID 10776134
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate?
The IUPAC name of tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate (CID 87978072) is tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate?
The canonical SMILES for tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate is CCOC(Br)Cc1ccc(NCCCC(=O)OC(C)(C)C)c(C=O)c1.
What is the InChIKey of tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate?
The InChIKey is NRNNMEPKCPHJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO4/c1-5-24-17(20)12-14-8-9-16(15(11-14)13-22)21-10-6-7-18(23)25-19(2,3)4/h8-9,11,13,17,21H,5-7,10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate?
tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate has a molecular weight of 414.34 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate is sourced from PubChem (CID 87978072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).