N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide

C21H24N2O3 — CID 78878320

IUPACN-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide
SMILESO=Cc1ccc(OCC(=O)Nc2ccccc2N2CCCCCC2)cc1
InChIInChI=1S/C21H24N2O3/c24-15-17-9-11-18(12-10-17)26-16-21(25)22-19-7-3-4-8-20(19)23-13-5-1-2-6-14-23/h3-4,7-12,15H,1-2,5-6,13-14,16H2,(H,22,25)
InChIKeyDMPDIJBRMLRDSR-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.90
Rot. Bonds6

About N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide

N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide (PubChem CID 78878320) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide
PubChem CID78878320
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide
SMILESO=Cc1ccc(OCC(=O)Nc2ccccc2N2CCCCCC2)cc1
InChIInChI=1S/C21H24N2O3/c24-15-17-9-11-18(12-10-17)26-16-21(25)22-19-7-3-4-8-20(19)23-13-5-1-2-6-14-23/h3-4,7-12,15H,1-2,5-6,13-14,16H2,(H,22,25)
InChIKeyDMPDIJBRMLRDSR-UHFFFAOYSA-N
XLogP3.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.90
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

2-(4-formylphenoxy)-N-(2-morpholin-4-ylphenyl)acetamide
CID 78761860
2-naphthalen-2-yloxy-N-(2-piperidin-1-ylphenyl)acetamide
CID 2006723
2-(4-formylphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 78812801
2-(4-propanoylphenoxy)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 2714751
2-(4-nitrophenoxy)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 888916
N-(2-bromophenyl)-2-(4-formylphenoxy)acetamide
CID 23410083
2-(4-methylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
CID 4503314
2-(4-methylphenoxy)-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 3160208
2-(4-chlorophenoxy)-N-(2-morpholin-4-ylphenyl)acetamide
CID 1078563
N-(5-fluoro-2-piperidin-1-ylphenyl)-2-phenoxyacetamide
CID 113092602
N-[2-(4-methylpiperazin-1-yl)phenyl]-2-(4-phenoxyphenoxy)acetamide
CID 43039942
2-(4-bromophenoxy)-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 1263245

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide (CID 78878320) is N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide is O=Cc1ccc(OCC(=O)Nc2ccccc2N2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide?
The InChIKey is DMPDIJBRMLRDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-15-17-9-11-18(12-10-17)26-16-21(25)22-19-7-3-4-8-20(19)23-13-5-1-2-6-14-23/h3-4,7-12,15H,1-2,5-6,13-14,16H2,(H,22,25).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide?
N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide has a molecular weight of 352.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-2-(4-formylphenoxy)acetamide is sourced from PubChem (CID 78878320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).