N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

C28H29BrN4O6 — CID 126170955

IUPACN'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3)c(OC)c2)cc1
InChIInChI=1S/C28H29BrN4O6/c1-3-4-15-38-23-12-10-22(11-13-23)32-27(35)28(36)33-30-17-19-5-14-24(25(16-19)37-2)39-18-26(34)31-21-8-6-20(29)7-9-21/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/b30-17-
InChIKeyLWRFMOIKROUTSK-LQNQUEJISA-N
MW597.47 g/mol
LogP4.74
Rot. Bonds12

About N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (PubChem CID 126170955) has the molecular formula C28H29BrN4O6 and a molecular weight of 597.47 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
PubChem CID126170955
Molecular FormulaC28H29BrN4O6
Molecular Weight597.47 g/mol
Exact Mass596.13
IUPAC NameN'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3)c(OC)c2)cc1
InChIInChI=1S/C28H29BrN4O6/c1-3-4-15-38-23-12-10-22(11-13-23)32-27(35)28(36)33-30-17-19-5-14-24(25(16-19)37-2)39-18-26(34)31-21-8-6-20(29)7-9-21/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/b30-17-
InChIKeyLWRFMOIKROUTSK-LQNQUEJISA-N
XLogP4.74
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.47
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126157467
N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126173835
N-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859
N-(4-butoxyphenyl)-N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126161169
N'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126180410
N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126181039
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6029637
N'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 4316310
N'-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126164295
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126265664

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (CID 126170955) is N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3)c(OC)c2)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
The InChIKey is LWRFMOIKROUTSK-LQNQUEJISA-N. The full InChI is InChI=1S/C28H29BrN4O6/c1-3-4-15-38-23-12-10-22(11-13-23)32-27(35)28(36)33-30-17-19-5-14-24(25(16-19)37-2)39-18-26(34)31-21-8-6-20(29)7-9-21/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/b30-17-.
What are the key properties of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide has a molecular weight of 597.47 g/mol, XLogP of 4.74, 12 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-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is sourced from PubChem (CID 126170955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).