[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate

C20H19NO4 — CID 9290575

IUPAC[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@@H](C)c2cc3ccccc3o2)c1
InChIInChI=1S/C20H19NO4/c1-13-6-5-8-16(10-13)20(23)24-12-19(22)21-14(2)18-11-15-7-3-4-9-17(15)25-18/h3-11,14H,12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyAADYXEIIOYJCDO-AWEZNQCLSA-N
MW337.38 g/mol
LogP3.78
Rot. Bonds5

About [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 9290575) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
PubChem CID9290575
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@@H](C)c2cc3ccccc3o2)c1
InChIInChI=1S/C20H19NO4/c1-13-6-5-8-16(10-13)20(23)24-12-19(22)21-14(2)18-11-15-7-3-4-9-17(15)25-18/h3-11,14H,12H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyAADYXEIIOYJCDO-AWEZNQCLSA-N
XLogP3.78
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014368
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885990
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628323
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581736
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231041
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080174
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199815
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 40770457
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 46860550
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577469
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567555
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286406

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate (CID 9290575) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N[C@@H](C)c2cc3ccccc3o2)c1.
What is the InChIKey of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is AADYXEIIOYJCDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-6-5-8-16(10-13)20(23)24-12-19(22)21-14(2)18-11-15-7-3-4-9-17(15)25-18/h3-11,14H,12H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate?
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 337.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 9290575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).