4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide

C21H16N4O4 — CID 24674135

IUPAC4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide
SMILESN#CCOc1ccc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16N4O4/c22-12-13-29-18-9-7-17(8-10-18)24-21(26)15-6-11-19(20(14-15)25(27)28)23-16-4-2-1-3-5-16/h1-11,14,23H,13H2,(H,24,26)
InChIKeyQYOJCDFZXDEXGL-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.49
Rot. Bonds7

About 4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide

4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide (PubChem CID 24674135) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide
PubChem CID24674135
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide
SMILESN#CCOc1ccc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16N4O4/c22-12-13-29-18-9-7-17(8-10-18)24-21(26)15-6-11-19(20(14-15)25(27)28)23-16-4-2-1-3-5-16/h1-11,14,23H,13H2,(H,24,26)
InChIKeyQYOJCDFZXDEXGL-UHFFFAOYSA-N
XLogP4.49
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.49
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-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
N-[4-(cyanomethoxy)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 55372952
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
4-(4-fluoroanilino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 91590330
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-anilino-3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30865592
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
CID 37260133
4-anilino-N-(1-cyanocyclopentyl)-3-nitrobenzamide
CID 86917732
2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 139779417
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide (CID 24674135) is 4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide is N#CCOc1ccc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide?
The InChIKey is QYOJCDFZXDEXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c22-12-13-29-18-9-7-17(8-10-18)24-21(26)15-6-11-19(20(14-15)25(27)28)23-16-4-2-1-3-5-16/h1-11,14,23H,13H2,(H,24,26).
What are the key properties of 4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide?
4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide has a molecular weight of 388.38 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 24674135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).