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

C21H24N2O3 — CID 9009767

IUPACN-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide
SMILESO=Cc1ccccc1OCC(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H24N2O3/c24-15-17-7-3-4-8-20(17)26-16-21(25)22-18-9-11-19(12-10-18)23-13-5-1-2-6-14-23/h3-4,7-12,15H,1-2,5-6,13-14,16H2,(H,22,25)
InChIKeyGQMUXNDXJFWFNJ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.90
Rot. Bonds6

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

N-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide (PubChem CID 9009767) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide
PubChem CID9009767
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide
SMILESO=Cc1ccccc1OCC(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H24N2O3/c24-15-17-7-3-4-8-20(17)26-16-21(25)22-18-9-11-19(12-10-18)23-13-5-1-2-6-14-23/h3-4,7-12,15H,1-2,5-6,13-14,16H2,(H,22,25)
InChIKeyGQMUXNDXJFWFNJ-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 7582236
2-(2-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922500
2-(2-methoxyphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9078575
N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808920
N-[2-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethoxy]phenyl]benzamide
CID 67124692
N-(4-bromophenyl)-2-(2-formylphenoxy)acetamide
CID 7128222
2-(4-formyl-2-methoxyphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 26654844
2-(2-formylphenoxy)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7763032
2-naphthalen-2-yloxy-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922496
N-(2,3-dihydro-1H-inden-5-yl)-2-(2-formylphenoxy)acetamide
CID 7762710
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-(4-piperidin-1-ylphenyl)benzamide
CID 26289744
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 19175451

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide (CID 9009767) is N-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide is O=Cc1ccccc1OCC(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide?
The InChIKey is GQMUXNDXJFWFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-15-17-7-3-4-8-20(17)26-16-21(25)22-18-9-11-19(12-10-18)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-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide?
N-[4-(azepan-1-yl)phenyl]-2-(2-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-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide is sourced from PubChem (CID 9009767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).