N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide

C23H22N4O4 — CID 55897358

IUPACN-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)CNc2cc(NC(=O)c3ccccc3)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O4/c1-15-8-11-19(21(12-15)27(30)31)26-22(28)14-24-20-13-18(10-9-16(20)2)25-23(29)17-6-4-3-5-7-17/h3-13,24H,14H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyQGLIFKNHLYELCS-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.51
Rot. Bonds7

About N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide

N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide (PubChem CID 55897358) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide
PubChem CID55897358
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)CNc2cc(NC(=O)c3ccccc3)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O4/c1-15-8-11-19(21(12-15)27(30)31)26-22(28)14-24-20-13-18(10-9-16(20)2)25-23(29)17-6-4-3-5-7-17/h3-13,24H,14H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyQGLIFKNHLYELCS-UHFFFAOYSA-N
XLogP4.51
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.51
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

2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 26416386
N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 31983699
N-[2-(5-benzamido-2-methylanilino)-2-oxoethyl]benzamide
CID 60518009
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
2-(2-fluoro-4-methylanilino)-N-(4-methyl-3-nitrophenyl)acetamide
CID 26438397
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
N-[3-[[2-(diethylamino)-2-oxoethyl]amino]-4-methylphenyl]benzamide
CID 47064079
N-[3-[[2-[4-methyl-3-(propanoylamino)anilino]acetyl]amino]phenyl]benzamide
CID 54844860
2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 55892711
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide?
The IUPAC name of N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide (CID 55897358) is N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide?
The canonical SMILES for N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide is Cc1ccc(NC(=O)CNc2cc(NC(=O)c3ccccc3)ccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide?
The InChIKey is QGLIFKNHLYELCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-8-11-19(21(12-15)27(30)31)26-22(28)14-24-20-13-18(10-9-16(20)2)25-23(29)17-6-4-3-5-7-17/h3-13,24H,14H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide?
N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide has a molecular weight of 418.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide is sourced from PubChem (CID 55897358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).