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

C25H23Br2N3O4 — CID 126277474

IUPACN-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C25H23Br2N3O4/c1-15-7-8-20(9-16(15)2)29-23(31)14-34-24-18(10-19(26)12-22(24)27)13-28-30-25(32)17-5-4-6-21(11-17)33-3/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+
InChIKeyUPMAGVWZTJJDDA-XODNFHPESA-N
MW589.28 g/mol
LogP5.62
Rot. Bonds8

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

N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide (PubChem CID 126277474) has the molecular formula C25H23Br2N3O4 and a molecular weight of 589.28 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
PubChem CID126277474
Molecular FormulaC25H23Br2N3O4
Molecular Weight589.28 g/mol
Exact Mass587.01
IUPAC NameN-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCC(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C25H23Br2N3O4/c1-15-7-8-20(9-16(15)2)29-23(31)14-34-24-18(10-19(26)12-22(24)27)13-28-30-25(32)17-5-4-6-21(11-17)33-3/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+
InChIKeyUPMAGVWZTJJDDA-XODNFHPESA-N
XLogP5.62
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.28
LogP ≤ 55.62
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-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126278906
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126263280
N-[(E)-[3,5-dibromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126267400
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126260172
N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126273588
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 137172581
N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126333782
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126269617
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126231758
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126262075

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The IUPAC name of N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide (CID 126277474) is N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The canonical SMILES for N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCC(=O)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The InChIKey is UPMAGVWZTJJDDA-XODNFHPESA-N. The full InChI is InChI=1S/C25H23Br2N3O4/c1-15-7-8-20(9-16(15)2)29-23(31)14-34-24-18(10-19(26)12-22(24)27)13-28-30-25(32)17-5-4-6-21(11-17)33-3/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)/b28-13+.
What are the key properties of N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide has a molecular weight of 589.28 g/mol, XLogP of 5.62, 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-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 126277474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).