2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide

C17H13BrN2O3 — CID 8862958

IUPAC2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
SMILESN#CCc1ccc(NC(=O)COc2ccc(Br)cc2C=O)cc1
InChIInChI=1S/C17H13BrN2O3/c18-14-3-6-16(13(9-14)10-21)23-11-17(22)20-15-4-1-12(2-5-15)7-8-19/h1-6,9-10H,7,11H2,(H,20,22)
InChIKeyGDLYCUGZBKBZDU-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.35
Rot. Bonds6

About 2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide

2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 8862958) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID8862958
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
SMILESN#CCc1ccc(NC(=O)COc2ccc(Br)cc2C=O)cc1
InChIInChI=1S/C17H13BrN2O3/c18-14-3-6-16(13(9-14)10-21)23-11-17(22)20-15-4-1-12(2-5-15)7-8-19/h1-6,9-10H,7,11H2,(H,20,22)
InChIKeyGDLYCUGZBKBZDU-UHFFFAOYSA-N
XLogP3.35
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-bromo-2-formylphenoxy)acetyl]amino]benzamide
CID 7820218
2-(4-bromo-2-formylphenoxy)-N-(3-cyanophenyl)acetamide
CID 7820172
N-(4-bromophenyl)-2-(4-fluoro-2-formylphenoxy)acetamide
CID 107697645
2-(4-bromo-2-formylphenoxy)-N-(3,5-dichlorophenyl)acetamide
CID 17202094
2-(4-bromo-2-formylphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 18284474
2-(4-bromo-2-formylphenoxy)-N-(3-methylphenyl)acetamide
CID 975229
2-(4-bromo-2-formylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7819897
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide
CID 7820174
N-(4-bromophenyl)-2-(2-formylphenoxy)acetamide
CID 7128222
2-(2-chloro-4-cyanophenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8977298
2-(4-bromo-2-methylphenoxy)-N-[4-[[4-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]phenyl]methyl]phenyl]acetamide
CID 5180817
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 7629417

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide (CID 8862958) is 2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide is N#CCc1ccc(NC(=O)COc2ccc(Br)cc2C=O)cc1.
What is the InChIKey of 2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is GDLYCUGZBKBZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c18-14-3-6-16(13(9-14)10-21)23-11-17(22)20-15-4-1-12(2-5-15)7-8-19/h1-6,9-10H,7,11H2,(H,20,22).
What are the key properties of 2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide?
2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 373.21 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 8862958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).