N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide

C24H22BrN3O3 — CID 126277150

IUPACN-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C24H22BrN3O3/c1-16-7-9-18(10-8-16)24(30)28-26-14-19-13-20(25)11-12-22(19)31-15-23(29)27-21-6-4-3-5-17(21)2/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyJCJOJGUXCLXHMM-VULFUBBASA-N
MW480.36 g/mol
LogP4.85
Rot. Bonds7

About N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide

N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126277150) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
PubChem CID126277150
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC NameN-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C24H22BrN3O3/c1-16-7-9-18(10-8-16)24(30)28-26-14-19-13-20(25)11-12-22(19)31-15-23(29)27-21-6-4-3-5-17(21)2/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyJCJOJGUXCLXHMM-VULFUBBASA-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

N-[(E)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126263503
2-[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 5454865
4-bromo-N-[(E)-[5-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269494
4-bromo-N-[[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 4279816
N-[(E)-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126263395
4-bromo-N-[(E)-[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126263330
4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272223
4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272951
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-methylbenzamide
CID 126274347
N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 3639594
N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126157864
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3341360

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide (CID 126277150) is N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCC(=O)Nc2ccccc2C)cc1.
What is the InChIKey of N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is JCJOJGUXCLXHMM-VULFUBBASA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-16-7-9-18(10-8-16)24(30)28-26-14-19-13-20(25)11-12-22(19)31-15-23(29)27-21-6-4-3-5-17(21)2/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14+.
What are the key properties of N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide 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 N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126277150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).