3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide

C21H22BrN3O5 — CID 55892956

IUPAC3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1cc(C(=O)N(C)C)ccc1OC
InChIInChI=1S/C21H22BrN3O5/c1-5-29-18-9-13(11-23)8-15(22)20(18)30-12-19(26)24-16-10-14(21(27)25(2)3)6-7-17(16)28-4/h6-10H,5,12H2,1-4H3,(H,24,26)
InChIKeyNRAAQOHQPCSWSW-UHFFFAOYSA-N
MW476.33 g/mol
LogP3.45
Rot. Bonds8

About 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide

3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 55892956) has the molecular formula C21H22BrN3O5 and a molecular weight of 476.33 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide
PubChem CID55892956
Molecular FormulaC21H22BrN3O5
Molecular Weight476.33 g/mol
Exact Mass475.07
IUPAC Name3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1cc(C(=O)N(C)C)ccc1OC
InChIInChI=1S/C21H22BrN3O5/c1-5-29-18-9-13(11-23)8-15(22)20(18)30-12-19(26)24-16-10-14(21(27)25(2)3)6-7-17(16)28-4/h6-10H,5,12H2,1-4H3,(H,24,26)
InChIKeyNRAAQOHQPCSWSW-UHFFFAOYSA-N
XLogP3.45
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide with MolForge

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Related Compounds

3-[[2-(4-bromophenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 60537519
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(3-cyanophenyl)acetamide
CID 38468772
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 7706828
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7706808
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78870008
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(3-bromophenyl)methyl]acetamide
CID 55670276
4-methoxy-N,N-dimethyl-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzamide
CID 55893966
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 38404664
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 55670661
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55721921

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide (CID 55892956) is 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide is CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1cc(C(=O)N(C)C)ccc1OC.
What is the InChIKey of 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide?
The InChIKey is NRAAQOHQPCSWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O5/c1-5-29-18-9-13(11-23)8-15(22)20(18)30-12-19(26)24-16-10-14(21(27)25(2)3)6-7-17(16)28-4/h6-10H,5,12H2,1-4H3,(H,24,26).
What are the key properties of 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide?
3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 476.33 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 55892956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).