N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

C26H33BrN4O5 — CID 126165444

IUPACN'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)cc(Br)c1OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C26H33BrN4O5/c1-7-18(6)29-25(33)26(34)31-28-13-19-11-20(27)24(21(12-19)35-8-2)36-14-22(32)30-23-16(4)9-15(3)10-17(23)5/h9-13,18H,7-8,14H2,1-6H3,(H,29,33)(H,30,32)(H,31,34)/b28-13-/t18-/m0/s1
InChIKeyZHQNUMYZXIRADG-DDAUFPHHSA-N
MW561.48 g/mol
LogP4.16
Rot. Bonds10

About N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (PubChem CID 126165444) has the molecular formula C26H33BrN4O5 and a molecular weight of 561.48 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
PubChem CID126165444
Molecular FormulaC26H33BrN4O5
Molecular Weight561.48 g/mol
Exact Mass560.16
IUPAC NameN'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)cc(Br)c1OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C26H33BrN4O5/c1-7-18(6)29-25(33)26(34)31-28-13-19-11-20(27)24(21(12-19)35-8-2)36-14-22(32)30-23-16(4)9-15(3)10-17(23)5/h9-13,18H,7-8,14H2,1-6H3,(H,29,33)(H,30,32)(H,31,34)/b28-13-/t18-/m0/s1
InChIKeyZHQNUMYZXIRADG-DDAUFPHHSA-N
XLogP4.16
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 54.16
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'}

Analyze N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126164981
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126159676
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)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126173187
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126171747
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 17201813
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126173785
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126260290
N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126160602
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126172893
N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126158577
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126163880

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The IUPAC name of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (CID 126165444) is N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The canonical SMILES for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)cc(Br)c1OCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The InChIKey is ZHQNUMYZXIRADG-DDAUFPHHSA-N. The full InChI is InChI=1S/C26H33BrN4O5/c1-7-18(6)29-25(33)26(34)31-28-13-19-11-20(27)24(21(12-19)35-8-2)36-14-22(32)30-23-16(4)9-15(3)10-17(23)5/h9-13,18H,7-8,14H2,1-6H3,(H,29,33)(H,30,32)(H,31,34)/b28-13-/t18-/m0/s1.
What are the key properties of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide has a molecular weight of 561.48 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is sourced from PubChem (CID 126165444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).