[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate

C21H21NO4 — CID 7194054

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H21NO4/c1-3-14(2)16-9-5-6-10-17(16)22-20(23)13-25-21(24)19-12-15-8-4-7-11-18(15)26-19/h4-12,14H,3,13H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyDVDLPDYBGCVUCY-CQSZACIVSA-N
MW351.40 g/mol
LogP4.74
Rot. Bonds6

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 7194054) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID7194054
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H21NO4/c1-3-14(2)16-9-5-6-10-17(16)22-20(23)13-25-21(24)19-12-15-8-4-7-11-18(15)26-19/h4-12,14H,3,13H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyDVDLPDYBGCVUCY-CQSZACIVSA-N
XLogP4.74
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193712
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193993
[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 3410069
[2-oxo-2-(2-phenylanilino)ethyl] 1-benzofuran-2-carboxylate
CID 7193648
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-benzofuran-2-carboxylate
CID 7193975
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193994
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011834
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853854

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 7194054) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc2ccccc2o1.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is DVDLPDYBGCVUCY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-14(2)16-9-5-6-10-17(16)22-20(23)13-25-21(24)19-12-15-8-4-7-11-18(15)26-19/h4-12,14H,3,13H2,1-2H3,(H,22,23)/t14-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7194054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).