N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

C28H29BrN4O6 — CID 126162622

IUPACN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)c(OC)c2)cc1
InChIInChI=1S/C28H29BrN4O6/c1-17-11-21(29)12-18(2)26(17)32-25(34)16-39-23-10-7-20(13-24(23)38-4)15-31-33-28(36)27(35)30-14-19-5-8-22(37-3)9-6-19/h5-13,15H,14,16H2,1-4H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-
InChIKeyNXXUTCBWWIDATL-BVMLUPFRSA-N
MW597.47 g/mol
LogP3.87
Rot. Bonds10

About N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 126162622) has the molecular formula C28H29BrN4O6 and a molecular weight of 597.47 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
PubChem CID126162622
Molecular FormulaC28H29BrN4O6
Molecular Weight597.47 g/mol
Exact Mass596.13
IUPAC NameN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)c(OC)c2)cc1
InChIInChI=1S/C28H29BrN4O6/c1-17-11-21(29)12-18(2)26(17)32-25(34)16-39-23-10-7-20(13-24(23)38-4)15-31-33-28(36)27(35)30-14-19-5-8-22(37-3)9-6-19/h5-13,15H,14,16H2,1-4H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-
InChIKeyNXXUTCBWWIDATL-BVMLUPFRSA-N
XLogP3.87
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126257696
N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126175727
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126177263
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126171298
N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126272820
N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126159591
N-benzyl-N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160542
N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126157483
N'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126181971
N-butyl-N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126156630
N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126253676

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (CID 126162622) is N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)c(OC)c2)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?
The InChIKey is NXXUTCBWWIDATL-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H29BrN4O6/c1-17-11-21(29)12-18(2)26(17)32-25(34)16-39-23-10-7-20(13-24(23)38-4)15-31-33-28(36)27(35)30-14-19-5-8-22(37-3)9-6-19/h5-13,15H,14,16H2,1-4H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-.
What are the key properties of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 597.47 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 126162622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).