N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide

C25H23BrClN3O5 — CID 19660962

IUPACN'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
SMILESCCOc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1
InChIInChI=1S/C25H23BrClN3O5/c1-3-34-20-9-7-19(8-10-20)29-24(31)25(32)30-28-14-17-12-21(26)23(22(13-17)33-2)35-15-16-5-4-6-18(27)11-16/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyIFUIITBMAXHKLT-CCVNUDIWSA-N
MW560.83 g/mol
LogP5.18
Rot. Bonds9

About N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide

N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide (PubChem CID 19660962) has the molecular formula C25H23BrClN3O5 and a molecular weight of 560.83 g/mol. Its IUPAC name is N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
PubChem CID19660962
Molecular FormulaC25H23BrClN3O5
Molecular Weight560.83 g/mol
Exact Mass559.05
IUPAC NameN'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
SMILESCCOc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1
InChIInChI=1S/C25H23BrClN3O5/c1-3-34-20-9-7-19(8-10-20)29-24(31)25(32)30-28-14-17-12-21(26)23(22(13-17)33-2)35-15-16-5-4-6-18(27)11-16/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyIFUIITBMAXHKLT-CCVNUDIWSA-N
XLogP5.18
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19659257
N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide
CID 3381178
N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 19661207
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783
N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide
CID 19659963
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126315876
N'-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-fluorophenyl)oxamide
CID 19661630
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3645255
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 19190528
N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 19661748
N'-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 8931757

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide?
The IUPAC name of N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide (CID 19660962) is N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide?
The canonical SMILES for N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide is CCOc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1.
What is the InChIKey of N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide?
The InChIKey is IFUIITBMAXHKLT-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H23BrClN3O5/c1-3-34-20-9-7-19(8-10-20)29-24(31)25(32)30-28-14-17-12-21(26)23(22(13-17)33-2)35-15-16-5-4-6-18(27)11-16/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+.
What are the key properties of N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide?
N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide has a molecular weight of 560.83 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide is sourced from PubChem (CID 19660962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).