N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

C29H31BrN4O5 — CID 126175114

IUPACN'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3c(C)cc(Br)cc3C)c2)cc1
InChIInChI=1S/C29H31BrN4O5/c1-4-5-13-38-24-11-9-23(10-12-24)32-28(36)29(37)34-31-17-21-7-6-8-25(16-21)39-18-26(35)33-27-19(2)14-22(30)15-20(27)3/h6-12,14-17H,4-5,13,18H2,1-3H3,(H,32,36)(H,33,35)(H,34,37)/b31-17-
InChIKeyNWVQCRMPPYQSAB-LJUMEUDFSA-N
MW595.49 g/mol
LogP5.35
Rot. Bonds11

About N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (PubChem CID 126175114) has the molecular formula C29H31BrN4O5 and a molecular weight of 595.49 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
PubChem CID126175114
Molecular FormulaC29H31BrN4O5
Molecular Weight595.49 g/mol
Exact Mass594.15
IUPAC NameN'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3c(C)cc(Br)cc3C)c2)cc1
InChIInChI=1S/C29H31BrN4O5/c1-4-5-13-38-24-11-9-23(10-12-24)32-28(36)29(37)34-31-17-21-7-6-8-25(16-21)39-18-26(35)33-27-19(2)14-22(30)15-20(27)3/h6-12,14-17H,4-5,13,18H2,1-3H3,(H,32,36)(H,33,35)(H,34,37)/b31-17-
InChIKeyNWVQCRMPPYQSAB-LJUMEUDFSA-N
XLogP5.35
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.49
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126164295
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126178288
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126260895
N-(4-butoxyphenyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126167615
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126181675
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126260945
N-butyl-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126173313
N-(4-butoxyphenyl)-N'-[(Z)-(3-hydroxyphenyl)methylideneamino]oxamide
CID 126259138
N'-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126173063
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126278499
N'-[(Z)-[3-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126257327
N-(4-butoxyphenyl)-N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126161169

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (CID 126175114) is N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3c(C)cc(Br)cc3C)c2)cc1.
What is the InChIKey of N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
The InChIKey is NWVQCRMPPYQSAB-LJUMEUDFSA-N. The full InChI is InChI=1S/C29H31BrN4O5/c1-4-5-13-38-24-11-9-23(10-12-24)32-28(36)29(37)34-31-17-21-7-6-8-25(16-21)39-18-26(35)33-27-19(2)14-22(30)15-20(27)3/h6-12,14-17H,4-5,13,18H2,1-3H3,(H,32,36)(H,33,35)(H,34,37)/b31-17-.
What are the key properties of N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide has a molecular weight of 595.49 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is sourced from PubChem (CID 126175114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).