N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide

C25H23Br2N3O4 — CID 4169459

IUPACN'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C25H23Br2N3O4/c1-3-33-22-13-17(12-21(27)23(22)34-15-18-7-5-4-6-16(18)2)14-28-30-25(32)24(31)29-20-10-8-19(26)9-11-20/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyXJCWPOMRMFNRDA-UHFFFAOYSA-N
MW589.28 g/mol
LogP5.59
Rot. Bonds8

About N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide

N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide (PubChem CID 4169459) has the molecular formula C25H23Br2N3O4 and a molecular weight of 589.28 g/mol. Its IUPAC name is N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide.

Molecular Properties

Compound NameN'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide
PubChem CID4169459
Molecular FormulaC25H23Br2N3O4
Molecular Weight589.28 g/mol
Exact Mass587.01
IUPAC NameN'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C25H23Br2N3O4/c1-3-33-22-13-17(12-21(27)23(22)34-15-18-7-5-4-6-16(18)2)14-28-30-25(32)24(31)29-20-10-8-19(26)9-11-20/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyXJCWPOMRMFNRDA-UHFFFAOYSA-N
XLogP5.59
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 ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide
CID 4097113
N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 19661748
N'-[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19659166
N'-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19659257
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060893
4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126373594
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126349823
N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide
CID 19659742
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19658648
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126163880
N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3608430
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide
CID 126396799

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide?
The IUPAC name of N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide (CID 4169459) is N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide.
What is the SMILES notation for N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide?
The canonical SMILES for N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide is CCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide?
The InChIKey is XJCWPOMRMFNRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2N3O4/c1-3-33-22-13-17(12-21(27)23(22)34-15-18-7-5-4-6-16(18)2)14-28-30-25(32)24(31)29-20-10-8-19(26)9-11-20/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide?
N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide has a molecular weight of 589.28 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide is sourced from PubChem (CID 4169459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).