N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

C25H23BrN4O4 — CID 126268678

IUPACN'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrN4O4/c1-16-4-3-5-17(2)23(16)29-24(32)25(33)30-27-14-18-6-12-21(13-7-18)34-15-22(31)28-20-10-8-19(26)9-11-20/h3-14H,15H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b27-14-
InChIKeyFMUXCUCCNDWEDR-VYYCAZPPSA-N
MW523.39 g/mol
LogP4.17
Rot. Bonds7

About N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (PubChem CID 126268678) has the molecular formula C25H23BrN4O4 and a molecular weight of 523.39 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
PubChem CID126268678
Molecular FormulaC25H23BrN4O4
Molecular Weight523.39 g/mol
Exact Mass522.09
IUPAC NameN'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrN4O4/c1-16-4-3-5-17(2)23(16)29-24(32)25(33)30-27-14-18-6-12-21(13-7-18)34-15-22(31)28-20-10-8-19(26)9-11-20/h3-14H,15H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b27-14-
InChIKeyFMUXCUCCNDWEDR-VYYCAZPPSA-N
XLogP4.17
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 54.17
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'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126171248
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126170911
N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832756
N'-[(Z)-[3-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126257327
methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94832752
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126260945
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126167618
N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126181865
N-(2,3-dichlorophenyl)-N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 41020309
N'-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 6893019
N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126164295
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126268895

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (CID 126268678) is N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is Cc1cccc(C)c1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The InChIKey is FMUXCUCCNDWEDR-VYYCAZPPSA-N. The full InChI is InChI=1S/C25H23BrN4O4/c1-16-4-3-5-17(2)23(16)29-24(32)25(33)30-27-14-18-6-12-21(13-7-18)34-15-22(31)28-20-10-8-19(26)9-11-20/h3-14H,15H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b27-14-.
What are the key properties of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide has a molecular weight of 523.39 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is sourced from PubChem (CID 126268678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).