[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate

C22H27NO3 — CID 8506708

IUPAC[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO3/c1-16-7-5-6-8-19(16)23-20(24)15-26-21(25)14-11-17-9-12-18(13-10-17)22(2,3)4/h5-10,12-13H,11,14-15H2,1-4H3,(H,23,24)
InChIKeyOGTZVCKNJHOJHT-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.41
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate

[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate (PubChem CID 8506708) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
PubChem CID8506708
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO3/c1-16-7-5-6-8-19(16)23-20(24)15-26-21(25)14-11-17-9-12-18(13-10-17)22(2,3)4/h5-10,12-13H,11,14-15H2,1-4H3,(H,23,24)
InChIKeyOGTZVCKNJHOJHT-UHFFFAOYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8626175
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8506747
[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8985000
[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570002
[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2336459
[2-(2-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489270
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 3-(4-tert-butylphenyl)propanoate
CID 8626203
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855530
[2-(2-acetylanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8552631
N-(4-tert-butylphenyl)-N'-(2-methylphenyl)propanediamide
CID 108952923
[2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 18273407
3-(4-tert-butylphenyl)-N-(2-chlorophenyl)propanamide
CID 19221189

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate (CID 8506708) is [2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate is Cc1ccccc1NC(=O)COC(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate?
The InChIKey is OGTZVCKNJHOJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16-7-5-6-8-19(16)23-20(24)15-26-21(25)14-11-17-9-12-18(13-10-17)22(2,3)4/h5-10,12-13H,11,14-15H2,1-4H3,(H,23,24).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate?
[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate has a molecular weight of 353.46 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate is sourced from PubChem (CID 8506708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).