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

C18H19N3O4 — CID 26863291

IUPACN,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H19N3O4/c1-12-7-9-14(10-8-12)19-17(22)11-20(3)18(23)15-5-4-6-16(13(15)2)21(24)25/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyKGFGMNWVMHEIEO-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.92
Rot. Bonds5

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

N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 26863291) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID26863291
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H19N3O4/c1-12-7-9-14(10-8-12)19-17(22)11-20(3)18(23)15-5-4-6-16(13(15)2)21(24)25/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyKGFGMNWVMHEIEO-UHFFFAOYSA-N
XLogP2.92
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
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-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
CID 18112696
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
CID 31182781
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-phenylbenzamide
CID 55339888
2-hydroxy-N,3,4-trimethyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 87011131
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide
CID 60552508
2-(difluoromethoxy)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 42052918
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564235
N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
CID 884405

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide (CID 26863291) is N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide is Cc1ccc(NC(=O)CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is KGFGMNWVMHEIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12-7-9-14(10-8-12)19-17(22)11-20(3)18(23)15-5-4-6-16(13(15)2)21(24)25/h4-10H,11H2,1-3H3,(H,19,22).
What are the key properties of N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 26863291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).