[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

C22H26N2O5 — CID 7856033

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)16-6-10-18(11-7-16)28-13-12-20(26)29-14-19(25)24-17-8-4-15(5-9-17)21(23)27/h4-11H,12-14H2,1-3H3,(H2,23,27)(H,24,25)
InChIKeyBAEHEYFRQSRIJS-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.03
Rot. Bonds8

About [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 7856033) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID7856033
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)16-6-10-18(11-7-16)28-13-12-20(26)29-14-19(25)24-17-8-4-15(5-9-17)21(23)27/h4-11H,12-14H2,1-3H3,(H2,23,27)(H,24,25)
InChIKeyBAEHEYFRQSRIJS-UHFFFAOYSA-N
XLogP3.03
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856024
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9328974
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856014
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 9328171
methyl 4-[[2-[2-(4-tert-butylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7855555
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535326
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16534909
[2-(4-carbamoylanilino)-2-oxoethyl] butanoate
CID 2092457
[2-(4-carbamoylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7899536

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (CID 7856033) is [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is BAEHEYFRQSRIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,3)16-6-10-18(11-7-16)28-13-12-20(26)29-14-19(25)24-17-8-4-15(5-9-17)21(23)27/h4-11H,12-14H2,1-3H3,(H2,23,27)(H,24,25).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 398.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 7856033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).