N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

C17H24BrN3O5 — CID 135517070

IUPACN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)NCCCOC(C)C)cc(Br)c1O
InChIInChI=1S/C17H24BrN3O5/c1-4-25-14-9-12(8-13(18)15(14)22)10-20-21-17(24)16(23)19-6-5-7-26-11(2)3/h8-11,22H,4-7H2,1-3H3,(H,19,23)(H,21,24)/b20-10+
InChIKeyDGSCYLZOWIOXPQ-KEBDBYFISA-N
MW430.30 g/mol
LogP1.93
Rot. Bonds9

About N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (PubChem CID 135517070) has the molecular formula C17H24BrN3O5 and a molecular weight of 430.30 g/mol. Its IUPAC name is N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
PubChem CID135517070
Molecular FormulaC17H24BrN3O5
Molecular Weight430.30 g/mol
Exact Mass429.09
IUPAC NameN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)NCCCOC(C)C)cc(Br)c1O
InChIInChI=1S/C17H24BrN3O5/c1-4-25-14-9-12(8-13(18)15(14)22)10-20-21-17(24)16(23)19-6-5-7-26-11(2)3/h8-11,22H,4-7H2,1-3H3,(H,19,23)(H,21,24)/b20-10+
InChIKeyDGSCYLZOWIOXPQ-KEBDBYFISA-N
XLogP1.93
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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'-[(1E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylene]-3-(2-methylphenoxy)propanohydrazide
CID 135439751
2-[(2E)-2-(3-bromo-5-ethoxy-4-hydroxybenzylidene)hydrazinyl]-N-cyclopropyl-2-oxoacetamide
CID 135521410
N'-[3-bromo-5-ethoxy-4-(2-propynyloxy)benzylidene]-2-(4-morpholinyl)acetohydrazide
CID 20843208
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-cyanoacetohydrazide
CID 135460493
2-[N'-(3-Bromo-5-ethoxy-4-hydroxy-benzylidene)-hydrazino]-N-methyl-2-oxo-acetamide
CID 135464591
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 137007108
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxane-4-carboxamide
CID 137007109
N-({N'-[(E)-(3-Bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinecarbonyl}methyl)-3-fluorobenzamide
CID 135479610
N-[2-[2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 3904674
N'-[(Z)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 125613741
N'-[(Z)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 125615810

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?
The IUPAC name of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (CID 135517070) is N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.
What is the SMILES notation for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?
The canonical SMILES for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is CCOc1cc(/C=N/NC(=O)C(=O)NCCCOC(C)C)cc(Br)c1O.
What is the InChIKey of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?
The InChIKey is DGSCYLZOWIOXPQ-KEBDBYFISA-N. The full InChI is InChI=1S/C17H24BrN3O5/c1-4-25-14-9-12(8-13(18)15(14)22)10-20-21-17(24)16(23)19-6-5-7-26-11(2)3/h8-11,22H,4-7H2,1-3H3,(H,19,23)(H,21,24)/b20-10+.
What are the key properties of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide has a molecular weight of 430.30 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is sourced from PubChem (CID 135517070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).