N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide

C23H27BrN4O4 — CID 126161516

IUPACN'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C23H27BrN4O4/c1-4-5-10-25-22(30)23(31)28-26-13-17-12-18(24)8-9-20(17)32-14-21(29)27-19-11-15(2)6-7-16(19)3/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,25,30)(H,27,29)(H,28,31)/b26-13-
InChIKeyCPIDAMDXRFNGLT-ZMFRSBBQSA-N
MW503.40 g/mol
LogP3.45
Rot. Bonds9

About N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide

N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide (PubChem CID 126161516) has the molecular formula C23H27BrN4O4 and a molecular weight of 503.40 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
PubChem CID126161516
Molecular FormulaC23H27BrN4O4
Molecular Weight503.40 g/mol
Exact Mass502.12
IUPAC NameN'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
SMILESCCCCNC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C23H27BrN4O4/c1-4-5-10-25-22(30)23(31)28-26-13-17-12-18(24)8-9-20(17)32-14-21(29)27-19-11-15(2)6-7-16(19)3/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,25,30)(H,27,29)(H,28,31)/b26-13-
InChIKeyCPIDAMDXRFNGLT-ZMFRSBBQSA-N
XLogP3.45
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126165008
N-butyl-N'-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126167062
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271160
N'-[(Z)-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126170691
N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126169911
N-butyl-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126175724
N-butyl-N'-[(Z)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126158498
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 126181829
N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126177218
N'-[(Z)-[5-bromo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126157547
N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126158974
N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126277150

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide?
The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide (CID 126161516) is N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide.
What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide?
The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide is CCCCNC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide?
The InChIKey is CPIDAMDXRFNGLT-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H27BrN4O4/c1-4-5-10-25-22(30)23(31)28-26-13-17-12-18(24)8-9-20(17)32-14-21(29)27-19-11-15(2)6-7-16(19)3/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,25,30)(H,27,29)(H,28,31)/b26-13-.
What are the key properties of N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide?
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide has a molecular weight of 503.40 g/mol, XLogP of 3.45, 9 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-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide is sourced from PubChem (CID 126161516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).