[2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate

C25H25NO4 — CID 7840497

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO4/c1-19-11-13-22(14-12-19)29-16-15-25(28)30-18-24(27)26-23-10-6-5-9-21(23)17-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,26,27)
InChIKeyYIWJADQZMVAGEI-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.54
Rot. Bonds9

About [2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate

[2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate (PubChem CID 7840497) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
PubChem CID7840497
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO4/c1-19-11-13-22(14-12-19)29-16-15-25(28)30-18-24(27)26-23-10-6-5-9-21(23)17-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,26,27)
InChIKeyYIWJADQZMVAGEI-UHFFFAOYSA-N
XLogP4.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2439640
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840675
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840498
[2-(2-benzylanilino)-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 29342398
N-(2-benzylphenyl)-2-(4-methylphenyl)acetamide
CID 9192456
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841558
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139564
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139581
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147730
N-(2-benzylphenyl)-2-(4-cyanophenoxy)acetamide
CID 7503196
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139426

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate (CID 7840497) is [2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The InChIKey is YIWJADQZMVAGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-19-11-13-22(14-12-19)29-16-15-25(28)30-18-24(27)26-23-10-6-5-9-21(23)17-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,26,27).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
[2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate has a molecular weight of 403.48 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 7840497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).