4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C24H22BrN3O4 — CID 126012619

IUPAC4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Br)cc2)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H22BrN3O4/c1-16-4-3-5-20(12-16)27-23(29)15-32-21-11-6-17(13-22(21)31-2)14-26-28-24(30)18-7-9-19(25)10-8-18/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14-
InChIKeyGYXHLVFVVPPFGM-WGARJPEWSA-N
MW496.36 g/mol
LogP4.55
Rot. Bonds8

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

4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126012619) has the molecular formula C24H22BrN3O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126012619
Molecular FormulaC24H22BrN3O4
Molecular Weight496.36 g/mol
Exact Mass495.08
IUPAC Name4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Br)cc2)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H22BrN3O4/c1-16-4-3-5-20(12-16)27-23(29)15-32-21-11-6-17(13-22(21)31-2)14-26-28-24(30)18-7-9-19(25)10-8-18/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14-
InChIKeyGYXHLVFVVPPFGM-WGARJPEWSA-N
XLogP4.55
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-ethoxy-3-methoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126317421
4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126278180
3,4-diethoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126307973
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126014699
N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126270249
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126166310
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126277139
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260622
N-[(E)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methylbenzamide
CID 126014488
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126176148
2-[2-methoxy-4-[[(3-methylphenyl)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 40572838
N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 5442927

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126012619) is 4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(Br)cc2)ccc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is GYXHLVFVVPPFGM-WGARJPEWSA-N. The full InChI is InChI=1S/C24H22BrN3O4/c1-16-4-3-5-20(12-16)27-23(29)15-32-21-11-6-17(13-22(21)31-2)14-26-28-24(30)18-7-9-19(25)10-8-18/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)/b26-14-.
What are the key properties of 4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 496.36 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126012619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).