N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide

C25H23BrN4O4 — CID 3413827

IUPACN-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
SMILESCC(NC(=O)COc1ccc(C=NNC(=O)C(=O)Nc2cccc(Br)c2)cc1)c1ccccc1
InChIInChI=1S/C25H23BrN4O4/c1-17(19-6-3-2-4-7-19)28-23(31)16-34-22-12-10-18(11-13-22)15-27-30-25(33)24(32)29-21-9-5-8-20(26)14-21/h2-15,17H,16H2,1H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyVJBLYMFPMIGWFI-UHFFFAOYSA-N
MW523.39 g/mol
LogP3.79
Rot. Bonds8

About N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide

N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 3413827) has the molecular formula C25H23BrN4O4 and a molecular weight of 523.39 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
PubChem CID3413827
Molecular FormulaC25H23BrN4O4
Molecular Weight523.39 g/mol
Exact Mass522.09
IUPAC NameN-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
SMILESCC(NC(=O)COc1ccc(C=NNC(=O)C(=O)Nc2cccc(Br)c2)cc1)c1ccccc1
InChIInChI=1S/C25H23BrN4O4/c1-17(19-6-3-2-4-7-19)28-23(31)16-34-22-12-10-18(11-13-22)15-27-30-25(33)24(32)29-21-9-5-8-20(26)14-21/h2-15,17H,16H2,1H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyVJBLYMFPMIGWFI-UHFFFAOYSA-N
XLogP3.79
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 53.79
H-Bond Donors ≤ 53
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-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
CID 94863602
N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 5014436
N-(2-bromophenyl)-N'-[(Z)-[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 6072071
N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94832391
2-[4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989780
N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
CID 94863538
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 94832791
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126171248
N-(3-bromophenyl)-N'-[(1S)-1-phenylethyl]oxamide
CID 2249399
2-(4-bromophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 879347
N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 94832281
2-[4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(1-phenylethyl)acetamide
CID 5349368

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide (CID 3413827) is N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide is CC(NC(=O)COc1ccc(C=NNC(=O)C(=O)Nc2cccc(Br)c2)cc1)c1ccccc1.
What is the InChIKey of N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is VJBLYMFPMIGWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O4/c1-17(19-6-3-2-4-7-19)28-23(31)16-34-22-12-10-18(11-13-22)15-27-30-25(33)24(32)29-21-9-5-8-20(26)14-21/h2-15,17H,16H2,1H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide?
N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 523.39 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 3413827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).