N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide

C25H21BrCl2N4O5 — CID 6024584

IUPACN-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NCc2ccccc2)cc(Br)c1OCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H21BrCl2N4O5/c1-36-21-8-16(13-30-32-25(35)24(34)29-12-15-5-3-2-4-6-15)7-20(26)23(21)37-14-22(33)31-19-10-17(27)9-18(28)11-19/h2-11,13H,12,14H2,1H3,(H,29,34)(H,31,33)(H,32,35)/b30-13-
InChIKeyZQGRUDQVAURUIC-YNFMAFFXSA-N
MW608.28 g/mol
LogP4.55
Rot. Bonds9

About N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide

N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide (PubChem CID 6024584) has the molecular formula C25H21BrCl2N4O5 and a molecular weight of 608.28 g/mol. Its IUPAC name is N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
PubChem CID6024584
Molecular FormulaC25H21BrCl2N4O5
Molecular Weight608.28 g/mol
Exact Mass606.01
IUPAC NameN-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NCc2ccccc2)cc(Br)c1OCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H21BrCl2N4O5/c1-36-21-8-16(13-30-32-25(35)24(34)29-12-15-5-3-2-4-6-15)7-20(26)23(21)37-14-22(33)31-19-10-17(27)9-18(28)11-19/h2-11,13H,12,14H2,1H3,(H,29,34)(H,31,33)(H,32,35)/b30-13-
InChIKeyZQGRUDQVAURUIC-YNFMAFFXSA-N
XLogP4.55
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.28
LogP ≤ 54.55
H-Bond Donors ≤ 53
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'-[(Z)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126178778
N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126177284
N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126162727
N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126170078
N-benzyl-N'-[[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 3488910
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126170325
N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126173004
N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126182499
N-benzyl-N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160542
N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 5225959
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126173573
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126181971

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?
The IUPAC name of N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide (CID 6024584) is N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide.
What is the SMILES notation for N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?
The canonical SMILES for N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccccc2)cc(Br)c1OCC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?
The InChIKey is ZQGRUDQVAURUIC-YNFMAFFXSA-N. The full InChI is InChI=1S/C25H21BrCl2N4O5/c1-36-21-8-16(13-30-32-25(35)24(34)29-12-15-5-3-2-4-6-15)7-20(26)23(21)37-14-22(33)31-19-10-17(27)9-18(28)11-19/h2-11,13H,12,14H2,1H3,(H,29,34)(H,31,33)(H,32,35)/b30-13-.
What are the key properties of N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?
N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide has a molecular weight of 608.28 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(Z)-[3-bromo-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 6024584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).