N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide

C17H22BrN3O4 — CID 135473235

IUPACN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)NC2CCCCC2)cc(Br)c1O
InChIInChI=1S/C17H22BrN3O4/c1-2-25-14-9-11(8-13(18)15(14)22)10-19-21-17(24)16(23)20-12-6-4-3-5-7-12/h8-10,12,22H,2-7H2,1H3,(H,20,23)(H,21,24)/b19-10+
InChIKeyQAVVIPVVUSQDQJ-VXLYETTFSA-N
MW412.28 g/mol
LogP2.45
Rot. Bonds5

About N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide

N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide (PubChem CID 135473235) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide.

Molecular Properties

Compound NameN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide
PubChem CID135473235
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC NameN'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)NC2CCCCC2)cc(Br)c1O
InChIInChI=1S/C17H22BrN3O4/c1-2-25-14-9-11(8-13(18)15(14)22)10-19-21-17(24)16(23)20-12-6-4-3-5-7-12/h8-10,12,22H,2-7H2,1H3,(H,20,23)(H,21,24)/b19-10+
InChIKeyQAVVIPVVUSQDQJ-VXLYETTFSA-N
XLogP2.45
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide?
The IUPAC name of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide (CID 135473235) is N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide.
What is the SMILES notation for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide?
The canonical SMILES for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide is CCOc1cc(/C=N/NC(=O)C(=O)NC2CCCCC2)cc(Br)c1O.
What is the InChIKey of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide?
The InChIKey is QAVVIPVVUSQDQJ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-2-25-14-9-11(8-13(18)15(14)22)10-19-21-17(24)16(23)20-12-6-4-3-5-7-12/h8-10,12,22H,2-7H2,1H3,(H,20,23)(H,21,24)/b19-10+.
What are the key properties of N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide?
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide has a molecular weight of 412.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyloxamide is sourced from PubChem (CID 135473235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).