N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

C24H21BrN4O5 — CID 126259090

IUPACN-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2Br)cc1C
InChIInChI=1S/C24H21BrN4O5/c1-15-6-8-19(10-16(15)2)27-23(30)14-34-22-9-7-17(11-21(22)25)13-26-28-24(31)18-4-3-5-20(12-18)29(32)33/h3-13H,14H2,1-2H3,(H,27,30)(H,28,31)/b26-13+
InChIKeyFKYQUSUNIGIQDR-LGJNPRDNSA-N
MW525.36 g/mol
LogP4.76
Rot. Bonds8

About N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126259090) has the molecular formula C24H21BrN4O5 and a molecular weight of 525.36 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
PubChem CID126259090
Molecular FormulaC24H21BrN4O5
Molecular Weight525.36 g/mol
Exact Mass524.07
IUPAC NameN-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2Br)cc1C
InChIInChI=1S/C24H21BrN4O5/c1-15-6-8-19(10-16(15)2)27-23(30)14-34-22-9-7-17(11-21(22)25)13-26-28-24(31)18-4-3-5-20(12-18)29(32)33/h3-13H,14H2,1-2H3,(H,27,30)(H,28,31)/b26-13+
InChIKeyFKYQUSUNIGIQDR-LGJNPRDNSA-N
XLogP4.76
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.36
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126262075
N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126271725
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
N-[(E)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126254828
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126278480
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126270335
N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126272475
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126268728
N-[[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 4265248
4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126278180
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide
CID 126271040

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 126259090) is N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2Br)cc1C.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is FKYQUSUNIGIQDR-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H21BrN4O5/c1-15-6-8-19(10-16(15)2)27-23(30)14-34-22-9-7-17(11-21(22)25)13-26-28-24(31)18-4-3-5-20(12-18)29(32)33/h3-13H,14H2,1-2H3,(H,27,30)(H,28,31)/b26-13+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 525.36 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126259090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).