N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide

C18H19N3O4 — CID 4785770

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C18H19N3O4/c1-11-6-4-7-12(2)17(11)20-16(22)10-19-18(23)14-8-5-9-15(13(14)3)21(24)25/h4-9H,10H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyXXAFYDQOMJTBDU-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.89
Rot. Bonds5

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide (PubChem CID 4785770) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
PubChem CID4785770
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C18H19N3O4/c1-11-6-4-7-12(2)17(11)20-16(22)10-19-18(23)14-8-5-9-15(13(14)3)21(24)25/h4-9H,10H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyXXAFYDQOMJTBDU-UHFFFAOYSA-N
XLogP2.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(ethylamino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 18145715
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide
CID 112794669
2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 7677590
2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 957054
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
CID 51328296
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 46789987
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-[2-(ethylcarbamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 35361781

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide (CID 4785770) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide is Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is XXAFYDQOMJTBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-6-4-7-12(2)17(11)20-16(22)10-19-18(23)14-8-5-9-15(13(14)3)21(24)25/h4-9H,10H2,1-3H3,(H,19,23)(H,20,22).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 4785770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).