2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide

C20H22ClN3O5 — CID 27267674

IUPAC2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O5/c1-3-10-23(12-19(25)22-16-7-5-4-6-14(16)2)20(26)13-29-18-9-8-15(21)11-17(18)24(27)28/h4-9,11H,3,10,12-13H2,1-2H3,(H,22,25)
InChIKeyLLFKXTNAWXLKJX-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.81
Rot. Bonds9

About 2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide

2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide (PubChem CID 27267674) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
PubChem CID27267674
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O5/c1-3-10-23(12-19(25)22-16-7-5-4-6-14(16)2)20(26)13-29-18-9-8-15(21)11-17(18)24(27)28/h4-9,11H,3,10,12-13H2,1-2H3,(H,22,25)
InChIKeyLLFKXTNAWXLKJX-UHFFFAOYSA-N
XLogP3.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[[2-(2-chloro-4-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 2561598
2-(4-chloro-2-nitrophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 26216842
2-[[2-(2-ethylphenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 55327341
2-[[2-(2-formylphenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 24520865
2-[[2-(2-acetamidophenoxy)acetyl]-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 9017928
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 30044360
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 7761058
2-(4-chloro-2-nitrophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78764848
2-[[2-(4-fluorophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 38680702
2-(4-chloro-2-nitrophenoxy)-N-(2-ethyl-6-methylphenyl)acetamide
CID 7979886
4-(4-chlorophenyl)-N-[2-(2-methylanilino)-2-oxoethyl]-4-oxo-N-propylbutanamide
CID 31974383
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 42373991

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide (CID 27267674) is 2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide is CCCN(CC(=O)Nc1ccccc1C)C(=O)COc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide?
The InChIKey is LLFKXTNAWXLKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-3-10-23(12-19(25)22-16-7-5-4-6-14(16)2)20(26)13-29-18-9-8-15(21)11-17(18)24(27)28/h4-9,11H,3,10,12-13H2,1-2H3,(H,22,25).
What are the key properties of 2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide?
2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide has a molecular weight of 419.87 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 27267674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).