N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

C25H22BrCl2N3O4 — CID 4090706

IUPACN'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2c(C)cccc2C)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22BrCl2N3O4/c1-14-5-4-6-15(2)22(14)30-24(32)25(33)31-29-12-16-9-19(26)23(21(10-16)34-3)35-13-17-7-8-18(27)11-20(17)28/h4-12H,13H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyXYRISLOSIPETTB-UHFFFAOYSA-N
MW579.28 g/mol
LogP6.05
Rot. Bonds7

About N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (PubChem CID 4090706) has the molecular formula C25H22BrCl2N3O4 and a molecular weight of 579.28 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
PubChem CID4090706
Molecular FormulaC25H22BrCl2N3O4
Molecular Weight579.28 g/mol
Exact Mass577.02
IUPAC NameN'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2c(C)cccc2C)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22BrCl2N3O4/c1-14-5-4-6-15(2)22(14)30-24(32)25(33)31-29-12-16-9-19(26)23(21(10-16)34-3)35-13-17-7-8-18(27)11-20(17)28/h4-12H,13H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyXYRISLOSIPETTB-UHFFFAOYSA-N
XLogP6.05
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.28
LogP ≤ 56.05
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'-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19660327
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060863
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944656
3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126373687
1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851535
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5023320
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 5217913
N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 137034416
N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 19659955
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
1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3257710

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The IUPAC name of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (CID 4090706) is N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.
What is the SMILES notation for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The canonical SMILES for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is COc1cc(C=NNC(=O)C(=O)Nc2c(C)cccc2C)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The InChIKey is XYRISLOSIPETTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2N3O4/c1-14-5-4-6-15(2)22(14)30-24(32)25(33)31-29-12-16-9-19(26)23(21(10-16)34-3)35-13-17-7-8-18(27)11-20(17)28/h4-12H,13H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide has a molecular weight of 579.28 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is sourced from PubChem (CID 4090706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).