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

C21H23N3O5 — CID 8808920

IUPACN-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H23N3O5/c25-14-16-13-19(24(27)28)9-10-20(16)29-15-21(26)22-17-5-7-18(8-6-17)23-11-3-1-2-4-12-23/h5-10,13-14H,1-4,11-12,15H2,(H,22,26)
InChIKeyJHQWVHUBHYBINW-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.81
Rot. Bonds7

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

N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide (PubChem CID 8808920) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide
PubChem CID8808920
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H23N3O5/c25-14-16-13-19(24(27)28)9-10-20(16)29-15-21(26)22-17-5-7-18(8-6-17)23-11-3-1-2-4-12-23/h5-10,13-14H,1-4,11-12,15H2,(H,22,26)
InChIKeyJHQWVHUBHYBINW-UHFFFAOYSA-N
XLogP3.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-2-(2-formylphenoxy)acetamide
CID 9009767
4-[[2-(2-formyl-4-nitrophenoxy)acetyl]amino]-N-methylbenzamide
CID 27972767
2-(4-formyl-2-methoxyphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 26654844
N-(2-bromo-4-nitrophenyl)-2-(2-formyl-4-nitrophenoxy)acetamide
CID 34743716
(2R)-2-(2-formyl-4-nitrophenoxy)-N-(4-morpholin-4-ylphenyl)propanamide
CID 7990437
2-(2-formyl-4-nitrophenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 34743808
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-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
N-(2,4-dichlorophenyl)-2-(2-formyl-4-nitrophenoxy)acetamide
CID 34744103
N-(3-chloro-2-methylphenyl)-2-(2-formyl-4-nitrophenoxy)acetamide
CID 34743749
2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 56694365

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide (CID 8808920) is N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide is O=Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
The InChIKey is JHQWVHUBHYBINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-14-16-13-19(24(27)28)9-10-20(16)29-15-21(26)22-17-5-7-18(8-6-17)23-11-3-1-2-4-12-23/h5-10,13-14H,1-4,11-12,15H2,(H,22,26).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide?
N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide has a molecular weight of 397.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-(2-formyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 8808920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).