[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate

C20H18BrNO4 — CID 9342634

IUPAC[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1ccc(Br)cc1)c1cc2ccccc2o1
InChIInChI=1S/C20H18BrNO4/c1-13(18-11-15-4-2-3-5-17(15)26-18)22-19(23)12-25-20(24)10-14-6-8-16(21)9-7-14/h2-9,11,13H,10,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyWHPJQSSGDXGCTH-CYBMUJFWSA-N
MW416.27 g/mol
LogP4.16
Rot. Bonds6

About [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 9342634) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID9342634
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1ccc(Br)cc1)c1cc2ccccc2o1
InChIInChI=1S/C20H18BrNO4/c1-13(18-11-15-4-2-3-5-17(15)26-18)22-19(23)12-25-20(24)10-14-6-8-16(21)9-7-14/h2-9,11,13H,10,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyWHPJQSSGDXGCTH-CYBMUJFWSA-N
XLogP4.16
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate with MolForge

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Related Compounds

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 4239088
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 8666138
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080174
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202178
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627616
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 9366397
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290575
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 9342634) is [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate is C[C@@H](NC(=O)COC(=O)Cc1ccc(Br)cc1)c1cc2ccccc2o1.
What is the InChIKey of [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is WHPJQSSGDXGCTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-13(18-11-15-4-2-3-5-17(15)26-18)22-19(23)12-25-20(24)10-14-6-8-16(21)9-7-14/h2-9,11,13H,10,12H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 416.27 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 9342634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).