[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate

C20H22BrNO4 — CID 9272330

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrNO4/c1-3-15-4-10-18(11-5-15)25-13-20(24)26-12-19(23)22-14(2)16-6-8-17(21)9-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyPGDGUZXGFJODHD-AWEZNQCLSA-N
MW420.30 g/mol
LogP3.81
Rot. Bonds8

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate (PubChem CID 9272330) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
PubChem CID9272330
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrNO4/c1-3-15-4-10-18(11-5-15)25-13-20(24)26-12-19(23)22-14(2)16-6-8-17(21)9-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyPGDGUZXGFJODHD-AWEZNQCLSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate with MolForge

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Related Compounds

[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318318
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8911588
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-ethoxyphenoxy)acetamide
CID 9218863
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570599
N-[1-(4-ethylphenyl)ethyl]-2-[4-(hydroxymethyl)phenoxy]acetamide
CID 110876929
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 8579581
N-[1-(4-ethylphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 17326918
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
2-(4-bromophenoxy)-N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]acetamide
CID 7671319
2-(4-ethylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561038
2-(4-ethylphenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561037
N-[1-(4-ethylphenyl)ethyl]-2-phenoxyacetamide
CID 17326821

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate (CID 9272330) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate is CCc1ccc(OCC(=O)OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
The InChIKey is PGDGUZXGFJODHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-3-15-4-10-18(11-5-15)25-13-20(24)26-12-19(23)22-14(2)16-6-8-17(21)9-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate has a molecular weight of 420.30 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate is sourced from PubChem (CID 9272330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).