N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide

C23H27BrN4O4 — CID 126255065

IUPACN'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
SMILESCC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C23H27BrN4O4/c1-5-16(4)26-22(30)23(31)28-25-12-17-11-18(24)7-9-20(17)32-13-21(29)27-19-8-6-14(2)15(3)10-19/h6-12,16H,5,13H2,1-4H3,(H,26,30)(H,27,29)(H,28,31)/b25-12-/t16-/m1/s1
InChIKeyFTMRNVDXAPLYIJ-YQWDGLBASA-N
MW503.40 g/mol
LogP3.45
Rot. Bonds8

About N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide

N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide (PubChem CID 126255065) has the molecular formula C23H27BrN4O4 and a molecular weight of 503.40 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
PubChem CID126255065
Molecular FormulaC23H27BrN4O4
Molecular Weight503.40 g/mol
Exact Mass502.12
IUPAC NameN'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
SMILESCC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C23H27BrN4O4/c1-5-16(4)26-22(30)23(31)28-25-12-17-11-18(24)7-9-20(17)32-13-21(29)27-19-8-6-14(2)15(3)10-19/h6-12,16H,5,13H2,1-4H3,(H,26,30)(H,27,29)(H,28,31)/b25-12-/t16-/m1/s1
InChIKeyFTMRNVDXAPLYIJ-YQWDGLBASA-N
XLogP3.45
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 53.45
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)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126255066
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126268636
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126274900
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 8990216
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 126274039
N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126180498
N-[(2R)-butan-2-yl]-N'-[(Z)-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126257777
N-[(E)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126263503
N'-[(5-bromo-2-ethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3969618
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)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126260290
N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126159863

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?
The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide (CID 126255065) is N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide.
What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?
The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide is CC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?
The InChIKey is FTMRNVDXAPLYIJ-YQWDGLBASA-N. The full InChI is InChI=1S/C23H27BrN4O4/c1-5-16(4)26-22(30)23(31)28-25-12-17-11-18(24)7-9-20(17)32-13-21(29)27-19-8-6-14(2)15(3)10-19/h6-12,16H,5,13H2,1-4H3,(H,26,30)(H,27,29)(H,28,31)/b25-12-/t16-/m1/s1.
What are the key properties of N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide has a molecular weight of 503.40 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide is sourced from PubChem (CID 126255065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).