[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate

C21H25NO4 — CID 7705633

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-4-15(2)17-7-9-18(10-8-17)22-20(23)14-26-21(24)13-16-5-11-19(25-3)12-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyWQJVQJHTHLRVGF-HNNXBMFYSA-N
MW355.43 g/mol
LogP3.93
Rot. Bonds8

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate (PubChem CID 7705633) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
PubChem CID7705633
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-4-15(2)17-7-9-18(10-8-17)22-20(23)14-26-21(24)13-16-5-11-19(25-3)12-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyWQJVQJHTHLRVGF-HNNXBMFYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(4-phenylanilino)ethyl] 2-(4-methoxyphenyl)acetate
CID 8011307
[2-(4-methoxyanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 8009828
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902191
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011834
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655347
[2-(4-methoxyanilino)-2-oxoethyl] propanoate
CID 7851370
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(4-methoxyphenyl)acetate
CID 3557006
[2-(4-methoxyanilino)-2-oxoethyl] 2-methylbutanoate
CID 46512060
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705523
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556336
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608709

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate (CID 7705633) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate is CC[C@H](C)c1ccc(NC(=O)COC(=O)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is WQJVQJHTHLRVGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-15(2)17-7-9-18(10-8-17)22-20(23)14-26-21(24)13-16-5-11-19(25-3)12-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 355.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 7705633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).