N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide

C22H20N4O4 — CID 55691880

IUPACN-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
SMILESCC(=O)Nc1ccc(C)c(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H20N4O4/c1-14-8-10-18(23-15(2)27)13-20(14)25-22(28)16-9-11-19(21(12-16)26(29)30)24-17-6-4-3-5-7-17/h3-13,24H,1-2H3,(H,23,27)(H,25,28)
InChIKeyFJXVMISGVSMMOO-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.86
Rot. Bonds6

About N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide

N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide (PubChem CID 55691880) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
PubChem CID55691880
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC NameN-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
SMILESCC(=O)Nc1ccc(C)c(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H20N4O4/c1-14-8-10-18(23-15(2)27)13-20(14)25-22(28)16-9-11-19(21(12-16)26(29)30)24-17-6-4-3-5-7-17/h3-13,24H,1-2H3,(H,23,27)(H,25,28)
InChIKeyFJXVMISGVSMMOO-UHFFFAOYSA-N
XLogP4.86
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-anilino-N-methyl-3-nitrobenzamide
CID 47122651
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
CID 37260133
4-anilino-3-nitrobenzoic acid
CID 3824366
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30865592
3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
CID 3098044
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide
CID 24570934
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-anilino-3-nitrobenzamide
CID 38809102
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide?
The IUPAC name of N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide (CID 55691880) is N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide.
What is the SMILES notation for N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide?
The canonical SMILES for N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide is CC(=O)Nc1ccc(C)c(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide?
The InChIKey is FJXVMISGVSMMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14-8-10-18(23-15(2)27)13-20(14)25-22(28)16-9-11-19(21(12-16)26(29)30)24-17-6-4-3-5-7-17/h3-13,24H,1-2H3,(H,23,27)(H,25,28).
What are the key properties of N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide?
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide has a molecular weight of 404.43 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide is sourced from PubChem (CID 55691880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).