3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide

C21H18N2O4 — CID 7925169

IUPAC3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
SMILESCc1ccc(Oc2ccc(NC(=O)c3cccc(C)c3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H18N2O4/c1-14-6-10-17(11-7-14)27-18-12-8-16(9-13-18)22-21(24)19-5-3-4-15(2)20(19)23(25)26/h3-13H,1-2H3,(H,22,24)
InChIKeyLYCCTWPUZWZCLB-UHFFFAOYSA-N
MW362.39 g/mol
LogP5.26
Rot. Bonds5

About 3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide

3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide (PubChem CID 7925169) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
PubChem CID7925169
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
SMILESCc1ccc(Oc2ccc(NC(=O)c3cccc(C)c3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H18N2O4/c1-14-6-10-17(11-7-14)27-18-12-8-16(9-13-18)22-21(24)19-5-3-4-15(2)20(19)23(25)26/h3-13H,1-2H3,(H,22,24)
InChIKeyLYCCTWPUZWZCLB-UHFFFAOYSA-N
XLogP5.26
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.26
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-[4-(2-methoxyphenoxy)phenyl]-3-methyl-2-nitrobenzamide
CID 27901759
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
N-[4-(dipropylsulfamoyl)phenyl]-3-methyl-2-nitrobenzamide
CID 1307165
N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide
CID 7929827
2-fluoro-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 759350
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(4-bromo-3-fluorophenyl)-3-methyl-2-nitrobenzamide
CID 65430673

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide?
The IUPAC name of 3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide (CID 7925169) is 3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide is Cc1ccc(Oc2ccc(NC(=O)c3cccc(C)c3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide?
The InChIKey is LYCCTWPUZWZCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-14-6-10-17(11-7-14)27-18-12-8-16(9-13-18)22-21(24)19-5-3-4-15(2)20(19)23(25)26/h3-13H,1-2H3,(H,22,24).
What are the key properties of 3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide?
3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide has a molecular weight of 362.39 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 7925169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).