N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide

C16H16N4O5 — CID 26448032

IUPACN-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
SMILESCNC(=O)c1ccc(CN(C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O5/c1-17-16(21)12-5-3-11(4-6-12)10-18(2)14-8-7-13(19(22)23)9-15(14)20(24)25/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyZUTRVUBTLJKTDS-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.50
Rot. Bonds6

About N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide

N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide (PubChem CID 26448032) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
PubChem CID26448032
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC NameN-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
SMILESCNC(=O)c1ccc(CN(C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O5/c1-17-16(21)12-5-3-11(4-6-12)10-18(2)14-8-7-13(19(22)23)9-15(14)20(24)25/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyZUTRVUBTLJKTDS-UHFFFAOYSA-N
XLogP2.50
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 38006514
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 87020741
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
N-methyl-4-[[methyl-(4-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541991
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
CID 83000253
N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide
CID 8965223
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 133431053
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
CID 8964575

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide?
The IUPAC name of N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide (CID 26448032) is N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide.
What is the SMILES notation for N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide?
The canonical SMILES for N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide is CNC(=O)c1ccc(CN(C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide?
The InChIKey is ZUTRVUBTLJKTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-17-16(21)12-5-3-11(4-6-12)10-18(2)14-8-7-13(19(22)23)9-15(14)20(24)25/h3-9H,10H2,1-2H3,(H,17,21).
What are the key properties of N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide?
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide has a molecular weight of 344.33 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide is sourced from PubChem (CID 26448032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).