4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide

C21H18N4O5 — CID 108745001

IUPAC4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide
SMILESCc1ccc(Nc2ccccc2NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N4O5/c1-13-7-9-16(10-8-13)22-17-5-3-4-6-18(17)23-21(26)15-11-19(24(27)28)14(2)20(12-15)25(29)30/h3-12,22H,1-2H3,(H,23,26)
InChIKeyHETNTODYTFLCRH-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.12
Rot. Bonds6

About 4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide

4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide (PubChem CID 108745001) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide
PubChem CID108745001
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide
SMILESCc1ccc(Nc2ccccc2NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N4O5/c1-13-7-9-16(10-8-13)22-17-5-3-4-6-18(17)23-21(26)15-11-19(24(27)28)14(2)20(12-15)25(29)30/h3-12,22H,1-2H3,(H,23,26)
InChIKeyHETNTODYTFLCRH-UHFFFAOYSA-N
XLogP5.12
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide
CID 108745100
N-(2-carbamoylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174875
4-chloro-N-[2-(4-methylanilino)phenyl]benzamide
CID 108767264
3,4-difluoro-N-[2-(4-methylanilino)phenyl]benzamide
CID 108745099
N-[2-(4-methylanilino)phenyl]acetamide
CID 21106134
4-(dimethylamino)-N-[2-(4-methylanilino)phenyl]benzamide
CID 108745006
N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174941
4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
CID 19174927
4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide
CID 171982729
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide
CID 108796487
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of 4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide (CID 108745001) is 4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide is Cc1ccc(Nc2ccccc2NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide?
The InChIKey is HETNTODYTFLCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-13-7-9-16(10-8-13)22-17-5-3-4-6-18(17)23-21(26)15-11-19(24(27)28)14(2)20(12-15)25(29)30/h3-12,22H,1-2H3,(H,23,26).
What are the key properties of 4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide?
4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide has a molecular weight of 406.40 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 108745001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).