N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

C25H23BrFN3O5 — CID 19658253

IUPACN'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C25H23BrFN3O5/c1-3-34-21-7-5-4-6-20(21)29-24(31)25(32)30-28-14-17-12-19(26)23(22(13-17)33-2)35-15-16-8-10-18(27)11-9-16/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyLTPBKFBHBBWDRJ-CCVNUDIWSA-N
MW544.38 g/mol
LogP4.66
Rot. Bonds9

About N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (PubChem CID 19658253) has the molecular formula C25H23BrFN3O5 and a molecular weight of 544.38 g/mol. Its IUPAC name is N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
PubChem CID19658253
Molecular FormulaC25H23BrFN3O5
Molecular Weight544.38 g/mol
Exact Mass543.08
IUPAC NameN'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C25H23BrFN3O5/c1-3-34-21-7-5-4-6-20(21)29-24(31)25(32)30-28-14-17-12-19(26)23(22(13-17)33-2)35-15-16-8-10-18(27)11-9-16/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyLTPBKFBHBBWDRJ-CCVNUDIWSA-N
XLogP4.66
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.38
LogP ≤ 54.66
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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 19659254
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126169259
[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 94830021
N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248618
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789
N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4238343
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 4255689
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
CID 94846730
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242
N-(2-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135554201

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The IUPAC name of N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (CID 19658253) is N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The canonical SMILES for N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The InChIKey is LTPBKFBHBBWDRJ-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H23BrFN3O5/c1-3-34-21-7-5-4-6-20(21)29-24(31)25(32)30-28-14-17-12-19(26)23(22(13-17)33-2)35-15-16-8-10-18(27)11-9-16/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-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide has a molecular weight of 544.38 g/mol, XLogP of 4.66, 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-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 19658253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).