2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C24H22BrN3O3 — CID 126022248

IUPAC2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2cccc(/C=N\NC(=O)c3ccccc3Br)c2)cc1C
InChIInChI=1S/C24H22BrN3O3/c1-16-10-11-19(12-17(16)2)27-23(29)15-31-20-7-5-6-18(13-20)14-26-28-24(30)21-8-3-4-9-22(21)25/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14-
InChIKeyRSRPRGPASHJTPY-WGARJPEWSA-N
MW480.36 g/mol
LogP4.85
Rot. Bonds7

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

2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126022248) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126022248
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC Name2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2cccc(/C=N\NC(=O)c3ccccc3Br)c2)cc1C
InChIInChI=1S/C24H22BrN3O3/c1-16-10-11-19(12-17(16)2)27-23(29)15-31-20-7-5-6-18(13-20)14-26-28-24(30)21-8-3-4-9-22(21)25/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14-
InChIKeyRSRPRGPASHJTPY-WGARJPEWSA-N
XLogP4.85
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126026470
N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126169306
3,4-dichloro-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126023505
N-[(E)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126381101
N-(3,4-dimethylphenyl)-2-[3-[(Z)-(quinolin-2-ylhydrazinylidene)methyl]phenoxy]acetamide
CID 126017935
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161944
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
CID 126163330
N-(3,4-dimethylphenyl)-N'-[(3-ethoxyphenyl)methylideneamino]propanediamide
CID 5021212
2-[3-[(2-chlorophenyl)iminomethyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126376137
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126272330
N-[(E)-[3-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126256143
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126162735

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126022248) is 2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(NC(=O)COc2cccc(/C=N\NC(=O)c3ccccc3Br)c2)cc1C.
What is the InChIKey of 2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is RSRPRGPASHJTPY-WGARJPEWSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-16-10-11-19(12-17(16)2)27-23(29)15-31-20-7-5-6-18(13-20)14-26-28-24(30)21-8-3-4-9-22(21)25/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14-.
What are the key properties of 2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 480.36 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126022248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).