[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

C22H27NO4 — CID 7853854

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C22H27NO4/c1-5-17(4)19-8-6-7-9-20(19)23-21(24)13-27-22(25)14-26-18-11-15(2)10-16(3)12-18/h6-12,17H,5,13-14H2,1-4H3,(H,23,24)/t17-/m0/s1
InChIKeyJZROLFFYAYSKPV-KRWDZBQOSA-N
MW369.46 g/mol
LogP4.38
Rot. Bonds8

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 7853854) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID7853854
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C22H27NO4/c1-5-17(4)19-8-6-7-9-20(19)23-21(24)13-27-22(25)14-26-18-11-15(2)10-16(3)12-18/h6-12,17H,5,13-14H2,1-4H3,(H,23,24)/t17-/m0/s1
InChIKeyJZROLFFYAYSKPV-KRWDZBQOSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate with MolForge

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Related Compounds

N-[2-[(2S)-butan-2-yl]phenyl]-2-(3-methylphenoxy)acetamide
CID 890267
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 918611
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-ethylphenoxy)acetate
CID 9272615
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 959855
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011834
N-[2-[(2R)-butan-2-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 959796
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194054
N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2,6-dimethylphenoxy)acetamide
CID 7936062
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate
CID 7889644
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-tert-butylphenoxy)acetate
CID 9328142
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2478518

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (CID 7853854) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is JZROLFFYAYSKPV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-17(4)19-8-6-7-9-20(19)23-21(24)13-27-22(25)14-26-18-11-15(2)10-16(3)12-18/h6-12,17H,5,13-14H2,1-4H3,(H,23,24)/t17-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 369.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 7853854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).