4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide

C17H17N3O4 — CID 24574857

IUPAC4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O4/c1-11-4-3-5-14(8-11)19-16(21)10-18-17(22)13-7-6-12(2)15(9-13)20(23)24/h3-9H,10H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyHZCNVXBYFPVGMA-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.58
Rot. Bonds5

About 4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide

4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 24574857) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID24574857
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O4/c1-11-4-3-5-14(8-11)19-16(21)10-18-17(22)13-7-6-12(2)15(9-13)20(23)24/h3-9H,10H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyHZCNVXBYFPVGMA-UHFFFAOYSA-N
XLogP2.58
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.58
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-[4-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24647270
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 2968363
3,5-dimethyl-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 26537864
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339677
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24575004

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide (CID 24574857) is 4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide is Cc1cccc(NC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is HZCNVXBYFPVGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-11-4-3-5-14(8-11)19-16(21)10-18-17(22)13-7-6-12(2)15(9-13)20(23)24/h3-9H,10H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of 4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 327.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 24574857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).