2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide

C21H23BrN2O2 — CID 54790502

IUPAC2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide
SMILESCCc1ccc(OCC(=O)N(CCC#N)CCc2ccccc2)c(Br)c1
InChIInChI=1S/C21H23BrN2O2/c1-2-17-9-10-20(19(22)15-17)26-16-21(25)24(13-6-12-23)14-11-18-7-4-3-5-8-18/h3-5,7-10,15H,2,6,11,13-14,16H2,1H3
InChIKeyDDBVRYRPYUPFJX-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.38
Rot. Bonds9

About 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide

2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide (PubChem CID 54790502) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide
PubChem CID54790502
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide
SMILESCCc1ccc(OCC(=O)N(CCC#N)CCc2ccccc2)c(Br)c1
InChIInChI=1S/C21H23BrN2O2/c1-2-17-9-10-20(19(22)15-17)26-16-21(25)24(13-6-12-23)14-11-18-7-4-3-5-8-18/h3-5,7-10,15H,2,6,11,13-14,16H2,1H3
InChIKeyDDBVRYRPYUPFJX-UHFFFAOYSA-N
XLogP4.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-2-(2-methoxyphenoxy)-N-(2-phenylethyl)acetamide
CID 54790706
N-(2-cyanoethyl)-N-(2-phenylethyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 54790525
N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911773
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678173
2-(2-bromo-4-ethylphenoxy)-N,N-dimethylacetamide
CID 894150
3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 54790489
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520367
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520359
N-(2-aminoethyl)-2-(2-ethoxyphenoxy)-N-(2-phenylethyl)acetamide
CID 120884950
N-(benzenesulfonyl)-2-(2-bromo-4-ethylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19219981
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-ethylacetamide
CID 87018263
2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate
CID 54790631

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide (CID 54790502) is 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide is CCc1ccc(OCC(=O)N(CCC#N)CCc2ccccc2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide?
The InChIKey is DDBVRYRPYUPFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-2-17-9-10-20(19(22)15-17)26-16-21(25)24(13-6-12-23)14-11-18-7-4-3-5-8-18/h3-5,7-10,15H,2,6,11,13-14,16H2,1H3.
What are the key properties of 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide?
2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide has a molecular weight of 415.33 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 54790502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).