4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide

C18H18ClN3O5 — CID 9227098

IUPAC4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
SMILESCN(C)C(=O)CN(C)C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18ClN3O5/c1-20(2)17(23)11-21(3)18(24)12-4-7-14(8-5-12)27-16-9-6-13(19)10-15(16)22(25)26/h4-10H,11H2,1-3H3
InChIKeyNTUYRBCBIUKRPE-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.20
Rot. Bonds6

About 4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide

4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide (PubChem CID 9227098) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
PubChem CID9227098
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
SMILESCN(C)C(=O)CN(C)C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18ClN3O5/c1-20(2)17(23)11-21(3)18(24)12-4-7-14(8-5-12)27-16-9-6-13(19)10-15(16)22(25)26/h4-10H,11H2,1-3H3
InChIKeyNTUYRBCBIUKRPE-UHFFFAOYSA-N
XLogP3.20
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.20
H-Bond Donors ≤ 50
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-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 26619673
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119553316
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581243
N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
CID 27665732
N'-[4-(4-chloro-2-nitrophenoxy)benzoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 26820570
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide (CID 9227098) is 4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide is CN(C)C(=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-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is NTUYRBCBIUKRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-20(2)17(23)11-21(3)18(24)12-4-7-14(8-5-12)27-16-9-6-13(19)10-15(16)22(25)26/h4-10H,11H2,1-3H3.
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide?
4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 391.81 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 9227098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).