N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide

C21H21N3O6 — CID 23912279

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide
SMILESCOc1ccc(CCNC(=O)COc2ccc([N+](=O)[O-])c3cccnc23)cc1OC
InChIInChI=1S/C21H21N3O6/c1-28-17-7-5-14(12-19(17)29-2)9-11-22-20(25)13-30-18-8-6-16(24(26)27)15-4-3-10-23-21(15)18/h3-8,10,12H,9,11,13H2,1-2H3,(H,22,25)
InChIKeyDNRUJNMNYBFCBO-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.90
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide (PubChem CID 23912279) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide
PubChem CID23912279
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide
SMILESCOc1ccc(CCNC(=O)COc2ccc([N+](=O)[O-])c3cccnc23)cc1OC
InChIInChI=1S/C21H21N3O6/c1-28-17-7-5-14(12-19(17)29-2)9-11-22-20(25)13-30-18-8-6-16(24(26)27)15-4-3-10-23-21(15)18/h3-8,10,12H,9,11,13H2,1-2H3,(H,22,25)
InChIKeyDNRUJNMNYBFCBO-UHFFFAOYSA-N
XLogP2.90
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690970
N-(2-methoxyphenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23854456
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406843
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
2-(5-nitroquinolin-8-yl)oxy-N-phenylacetamide
CID 23935853
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
N-(3-chlorophenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 2373932
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853
N-(4-nitrophenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23931205
N-cyclooctyl-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23987661
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17383276

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide (CID 23912279) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide is COc1ccc(CCNC(=O)COc2ccc([N+](=O)[O-])c3cccnc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide?
The InChIKey is DNRUJNMNYBFCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-17-7-5-14(12-19(17)29-2)9-11-22-20(25)13-30-18-8-6-16(24(26)27)15-4-3-10-23-21(15)18/h3-8,10,12H,9,11,13H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide has a molecular weight of 411.41 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-nitroquinolin-8-yl)oxyacetamide is sourced from PubChem (CID 23912279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).