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

C19H28BrNO4 — CID 22328906

IUPACtert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate
SMILESCCOCCN(CCCC(=O)OC(C)(C)C)c1ccc(Br)cc1C=O
InChIInChI=1S/C19H28BrNO4/c1-5-24-12-11-21(10-6-7-18(23)25-19(2,3)4)17-9-8-16(20)13-15(17)14-22/h8-9,13-14H,5-7,10-12H2,1-4H3
InChIKeyLFYXFHGWMLGEST-UHFFFAOYSA-N
MW414.34 g/mol
LogP4.23
Rot. Bonds10

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

tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate (PubChem CID 22328906) has the molecular formula C19H28BrNO4 and a molecular weight of 414.34 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate
PubChem CID22328906
Molecular FormulaC19H28BrNO4
Molecular Weight414.34 g/mol
Exact Mass413.12
IUPAC Nametert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate
SMILESCCOCCN(CCCC(=O)OC(C)(C)C)c1ccc(Br)cc1C=O
InChIInChI=1S/C19H28BrNO4/c1-5-24-12-11-21(10-6-7-18(23)25-19(2,3)4)17-9-8-16(20)13-15(17)14-22/h8-9,13-14H,5-7,10-12H2,1-4H3
InChIKeyLFYXFHGWMLGEST-UHFFFAOYSA-N
XLogP4.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate
CID 11393289
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
[2-[bis(2-ethoxyethyl)amino]-4-bromophenyl]methanol
CID 82951904
ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
CID 19603699
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
tert-butyl 4-[4-(2-bromo-2-ethoxyethyl)-2-formylanilino]butanoate
CID 87978072
[(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate
CID 95981799
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
tert-butyl 4-(diethylamino)butanoate
CID 122660980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate?
The IUPAC name of tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate (CID 22328906) is tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate.
What is the SMILES notation for tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate?
The canonical SMILES for tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate is CCOCCN(CCCC(=O)OC(C)(C)C)c1ccc(Br)cc1C=O.
What is the InChIKey of tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate?
The InChIKey is LFYXFHGWMLGEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO4/c1-5-24-12-11-21(10-6-7-18(23)25-19(2,3)4)17-9-8-16(20)13-15(17)14-22/h8-9,13-14H,5-7,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate?
tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate has a molecular weight of 414.34 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-N-(2-ethoxyethyl)-2-formylanilino]butanoate is sourced from PubChem (CID 22328906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).