N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C24H22BrN3O5 — CID 126383357

IUPACN-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(NC(=O)COc2c(Br)cc(/C=N/NC(=O)c3ccccc3)cc2OC)cc1
InChIInChI=1S/C24H22BrN3O5/c1-31-19-10-8-18(9-11-19)27-22(29)15-33-23-20(25)12-16(13-21(23)32-2)14-26-28-24(30)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyRQMCSDOTCCWGIE-VULFUBBASA-N
MW512.36 g/mol
LogP4.25
Rot. Bonds9

About N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126383357) has the molecular formula C24H22BrN3O5 and a molecular weight of 512.36 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126383357
Molecular FormulaC24H22BrN3O5
Molecular Weight512.36 g/mol
Exact Mass511.07
IUPAC NameN-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(NC(=O)COc2c(Br)cc(/C=N/NC(=O)c3ccccc3)cc2OC)cc1
InChIInChI=1S/C24H22BrN3O5/c1-31-19-10-8-18(9-11-19)27-22(29)15-33-23-20(25)12-16(13-21(23)32-2)14-26-28-24(30)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyRQMCSDOTCCWGIE-VULFUBBASA-N
XLogP4.25
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 4257932
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126275043
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909468
[2-bromo-6-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872513
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126278513
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377442
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126263280
N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126014183
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126169259

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126383357) is N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is COc1ccc(NC(=O)COc2c(Br)cc(/C=N/NC(=O)c3ccccc3)cc2OC)cc1.
What is the InChIKey of N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is RQMCSDOTCCWGIE-VULFUBBASA-N. The full InChI is InChI=1S/C24H22BrN3O5/c1-31-19-10-8-18(9-11-19)27-22(29)15-33-23-20(25)12-16(13-21(23)32-2)14-26-28-24(30)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14+.
What are the key properties of N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 512.36 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126383357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).