[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate

C22H27NO4 — CID 7233331

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1c(C)cccc1C(C)C
InChIInChI=1S/C22H27NO4/c1-5-19(27-17-11-7-6-8-12-17)22(25)26-14-20(24)23-21-16(4)10-9-13-18(21)15(2)3/h6-13,15,19H,5,14H2,1-4H3,(H,23,24)/t19-/m1/s1
InChIKeyVSMLRKRLOIAOET-LJQANCHMSA-N
MW369.46 g/mol
LogP4.46
Rot. Bonds8

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate (PubChem CID 7233331) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
PubChem CID7233331
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1c(C)cccc1C(C)C
InChIInChI=1S/C22H27NO4/c1-5-19(27-17-11-7-6-8-12-17)22(25)26-14-20(24)23-21-16(4)10-9-13-18(21)15(2)3/h6-13,15,19H,5,14H2,1-4H3,(H,23,24)/t19-/m1/s1
InChIKeyVSMLRKRLOIAOET-LJQANCHMSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228079
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (2S)-2-phenoxybutanoate
CID 7704995
2-(4-fluorophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 132760693
2-(3-methoxyphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 132761053
N-(2-methyl-6-propan-2-ylphenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19175939
N-(2-methyl-6-propan-2-ylphenyl)-2-(4-phenylphenoxy)acetamide
CID 7790431
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229794
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617291
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233230
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853550
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855178

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate (CID 7233331) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate is CC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1c(C)cccc1C(C)C.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The InChIKey is VSMLRKRLOIAOET-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-19(27-17-11-7-6-8-12-17)22(25)26-14-20(24)23-21-16(4)10-9-13-18(21)15(2)3/h6-13,15,19H,5,14H2,1-4H3,(H,23,24)/t19-/m1/s1.
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate has a molecular weight of 369.46 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate is sourced from PubChem (CID 7233331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).