[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C22H23NO4 — CID 3608842

IUPAC[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C22H23NO4/c1-4-14(2)16-9-11-17(12-10-16)23-20(24)13-26-22(25)21-15(3)18-7-5-6-8-19(18)27-21/h5-12,14H,4,13H2,1-3H3,(H,23,24)
InChIKeyFSOUAJXFHDZZQM-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.05
Rot. Bonds6

About [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 3608842) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID3608842
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C22H23NO4/c1-4-14(2)16-9-11-17(12-10-16)23-20(24)13-26-22(25)21-15(3)18-7-5-6-8-19(18)27-21/h5-12,14H,4,13H2,1-3H3,(H,23,24)
InChIKeyFSOUAJXFHDZZQM-UHFFFAOYSA-N
XLogP5.05
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2435637
N-[4-[(2S)-butan-2-yl]phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 788573
[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506325
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239225
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653280
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624847
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506360
[2-(3-fluoroanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666924

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 3608842) is [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is CCC(C)c1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1.
What is the InChIKey of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is FSOUAJXFHDZZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-14(2)16-9-11-17(12-10-16)23-20(24)13-26-22(25)21-15(3)18-7-5-6-8-19(18)27-21/h5-12,14H,4,13H2,1-3H3,(H,23,24).
What are the key properties of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3608842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).