N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

C25H31BrN4O5 — CID 126159676

IUPACN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C25H31BrN4O5/c1-6-17(5)28-24(32)25(33)30-27-13-18-8-9-20(21(12-18)34-7-2)35-14-22(31)29-23-15(3)10-19(26)11-16(23)4/h8-13,17H,6-7,14H2,1-5H3,(H,28,32)(H,29,31)(H,30,33)/b27-13-/t17-/m0/s1
InChIKeyLOEORWVSLUFTSJ-WARZPUNJSA-N
MW547.45 g/mol
LogP3.85
Rot. Bonds10

About N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (PubChem CID 126159676) has the molecular formula C25H31BrN4O5 and a molecular weight of 547.45 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
PubChem CID126159676
Molecular FormulaC25H31BrN4O5
Molecular Weight547.45 g/mol
Exact Mass546.15
IUPAC NameN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C25H31BrN4O5/c1-6-17(5)28-24(32)25(33)30-27-13-18-8-9-20(21(12-18)34-7-2)35-14-22(31)29-23-15(3)10-19(26)11-16(23)4/h8-13,17H,6-7,14H2,1-5H3,(H,28,32)(H,29,31)(H,30,33)/b27-13-/t17-/m0/s1
InChIKeyLOEORWVSLUFTSJ-WARZPUNJSA-N
XLogP3.85
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 53.85
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)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126260290
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126275389
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
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126256117
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126177263
N-[(2R)-butan-2-yl]-N'-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]oxamide
CID 8931863
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 126165162
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 8902430
N-butyl-N'-[(Z)-[3-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126164329
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-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-methyloxamide
CID 126158206
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126162622

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (CID 126159676) is N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)CC)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The InChIKey is LOEORWVSLUFTSJ-WARZPUNJSA-N. The full InChI is InChI=1S/C25H31BrN4O5/c1-6-17(5)28-24(32)25(33)30-27-13-18-8-9-20(21(12-18)34-7-2)35-14-22(31)29-23-15(3)10-19(26)11-16(23)4/h8-13,17H,6-7,14H2,1-5H3,(H,28,32)(H,29,31)(H,30,33)/b27-13-/t17-/m0/s1.
What are the key properties of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide has a molecular weight of 547.45 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is sourced from PubChem (CID 126159676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).