4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide

C24H22ClN3O5 — CID 26619673

IUPAC4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H22ClN3O5/c1-15-5-4-6-16(2)23(15)26-22(29)14-27(3)24(30)17-7-10-19(11-8-17)33-21-12-9-18(25)13-20(21)28(31)32/h4-13H,14H2,1-3H3,(H,26,29)
InChIKeyQIMOITIEZIDDTM-UHFFFAOYSA-N
MW467.91 g/mol
LogP5.37
Rot. Bonds7

About 4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide

4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide (PubChem CID 26619673) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
PubChem CID26619673
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H22ClN3O5/c1-15-5-4-6-16(2)23(15)26-22(29)14-27(3)24(30)17-7-10-19(11-8-17)33-21-12-9-18(25)13-20(21)28(31)32/h4-13H,14H2,1-3H3,(H,26,29)
InChIKeyQIMOITIEZIDDTM-UHFFFAOYSA-N
XLogP5.37
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.91
LogP ≤ 55.37
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

4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 9227098
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 9438078
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3,4-dimethoxy-N-methylbenzamide
CID 9437901
4-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 27783986
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
2-(4-chloro-2-nitrophenoxy)-N-(2-ethyl-6-methylphenyl)acetamide
CID 7979886
N-(2,6-dimethylphenyl)-2-[methyl-[2-(3-methyl-4-nitrophenoxy)acetyl]amino]acetamide
CID 8647866
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 40605982
2-(4-chloro-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9195708
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylnaphthalene-2-carboxamide
CID 8500886

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide (CID 26619673) is 4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is QIMOITIEZIDDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c1-15-5-4-6-16(2)23(15)26-22(29)14-27(3)24(30)17-7-10-19(11-8-17)33-21-12-9-18(25)13-20(21)28(31)32/h4-13H,14H2,1-3H3,(H,26,29).
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide?
4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 467.91 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 26619673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).