methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate

C20H22BrNO4 — CID 55440032

IUPACmethyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
SMILESCCc1ccc(OCC(=O)NC(CC(=O)OC)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrNO4/c1-3-14-4-10-17(11-5-14)26-13-19(23)22-18(12-20(24)25-2)15-6-8-16(21)9-7-15/h4-11,18H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyNPQRXTLUIASNBM-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.81
Rot. Bonds8

About methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate

methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate (PubChem CID 55440032) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
PubChem CID55440032
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namemethyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
SMILESCCc1ccc(OCC(=O)NC(CC(=O)OC)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrNO4/c1-3-14-4-10-17(11-5-14)26-13-19(23)22-18(12-20(24)25-2)15-6-8-16(21)9-7-15/h4-11,18H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyNPQRXTLUIASNBM-UHFFFAOYSA-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

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Related Compounds

2-(4-bromophenoxy)-N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]acetamide
CID 7671319
(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid
CID 7045114
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272330
2-(4-ethylphenoxy)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94843764
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 3-[[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 17414893
methyl 3-[[2-(4-acetylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 46637572
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(4-ethylphenoxy)acetamide
CID 132653917
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 7045143
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42920394
2-(4-methoxyphenoxy)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 46763951

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate (CID 55440032) is methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate is CCc1ccc(OCC(=O)NC(CC(=O)OC)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate?
The InChIKey is NPQRXTLUIASNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-3-14-4-10-17(11-5-14)26-13-19(23)22-18(12-20(24)25-2)15-6-8-16(21)9-7-15/h4-11,18H,3,12-13H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate?
methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate 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 methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 55440032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).