N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

C23H20N4O6 — CID 46496113

IUPACN-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1
InChIInChI=1S/C23H20N4O6/c1-32-20-11-8-17(21(13-20)33-2)14-24-26-23(29)15-6-9-18(10-7-15)25-22(28)16-4-3-5-19(12-16)27(30)31/h3-14H,1-2H3,(H,25,28)(H,26,29)/b24-14+
InChIKeyAEBRISHMYAJCFN-ZVHZXABRSA-N
MW448.44 g/mol
LogP3.63
Rot. Bonds8

About N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (PubChem CID 46496113) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
PubChem CID46496113
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC NameN-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1
InChIInChI=1S/C23H20N4O6/c1-32-20-11-8-17(21(13-20)33-2)14-24-26-23(29)15-6-9-18(10-7-15)25-22(28)16-4-3-5-19(12-16)27(30)31/h3-14H,1-2H3,(H,25,28)(H,26,29)/b24-14+
InChIKeyAEBRISHMYAJCFN-ZVHZXABRSA-N
XLogP3.63
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496222
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-[(4-methoxybenzoyl)amino]benzamide
CID 6262653
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135919
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-nitrobenzoyl)amino]benzamide
CID 135957408
3-acetamido-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 5404431
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
N-[4-[[(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 74905812
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 6900272
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (CID 46496113) is N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1.
What is the InChIKey of N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is AEBRISHMYAJCFN-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H20N4O6/c1-32-20-11-8-17(21(13-20)33-2)14-24-26-23(29)15-6-9-18(10-7-15)25-22(28)16-4-3-5-19(12-16)27(30)31/h3-14H,1-2H3,(H,25,28)(H,26,29)/b24-14+.
What are the key properties of N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 448.44 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 46496113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).