N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide

C24H21Br2N3O4 — CID 126260172

IUPACN-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(Br)c2)c1
InChIInChI=1S/C24H21Br2N3O4/c1-15-5-3-7-18(9-15)28-22(30)14-33-23-20(25)10-16(11-21(23)26)13-27-29-24(31)17-6-4-8-19(12-17)32-2/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+
InChIKeyHHPHMBJYEBOYGC-UVHMKAGCSA-N
MW575.26 g/mol
LogP5.31
Rot. Bonds8

About N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide

N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide (PubChem CID 126260172) has the molecular formula C24H21Br2N3O4 and a molecular weight of 575.26 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
PubChem CID126260172
Molecular FormulaC24H21Br2N3O4
Molecular Weight575.26 g/mol
Exact Mass572.99
IUPAC NameN-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(Br)c2)c1
InChIInChI=1S/C24H21Br2N3O4/c1-15-5-3-7-18(9-15)28-22(30)14-33-23-20(25)10-16(11-21(23)26)13-27-29-24(31)17-6-4-8-19(12-17)32-2/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+
InChIKeyHHPHMBJYEBOYGC-UVHMKAGCSA-N
XLogP5.31
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.26
LogP ≤ 55.31
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

N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126263280
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126262439
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126278480
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide
CID 126273928
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126259967
N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126273170
N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126277474
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320276
N-[(E)-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126278906
N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126273588
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126383357
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258195

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The IUPAC name of N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide (CID 126260172) is N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The canonical SMILES for N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(Br)c2)c1.
What is the InChIKey of N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The InChIKey is HHPHMBJYEBOYGC-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H21Br2N3O4/c1-15-5-3-7-18(9-15)28-22(30)14-33-23-20(25)10-16(11-21(23)26)13-27-29-24(31)17-6-4-8-19(12-17)32-2/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+.
What are the key properties of N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide has a molecular weight of 575.26 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 126260172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).