[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

C17H24ClNO4 — CID 2517583

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24ClNO4/c1-12-10-13(18)7-8-14(12)22-9-5-6-16(21)23-11-15(20)19-17(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,19,20)
InChIKeyNVHHJSMZVHFHQS-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.27
Rot. Bonds7

About [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 2517583) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID2517583
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H24ClNO4/c1-12-10-13(18)7-8-14(12)22-9-5-6-16(21)23-11-15(20)19-17(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,19,20)
InChIKeyNVHHJSMZVHFHQS-UHFFFAOYSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate with MolForge

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Related Compounds

ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868590
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 9230900
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 9019075
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 16556563
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868608
ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate
CID 29155553
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (CID 2517583) is [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is NVHHJSMZVHFHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-12-10-13(18)7-8-14(12)22-9-5-6-16(21)23-11-15(20)19-17(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,19,20).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 341.84 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 2517583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).