N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide

C19H19N5O5 — CID 135804213

IUPACN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ncn(-c3ccccc3)n2)cc(OC)c1O
InChIInChI=1S/C19H19N5O5/c1-27-15-8-13(9-16(28-2)18(15)26)10-21-22-17(25)11-29-19-20-12-24(23-19)14-6-4-3-5-7-14/h3-10,12,26H,11H2,1-2H3,(H,22,25)/b21-10+
InChIKeyHMYCTHANRBSWAC-UFFVCSGVSA-N
MW397.39 g/mol
LogP1.52
Rot. Bonds8

About N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide

N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide (PubChem CID 135804213) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
PubChem CID135804213
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC NameN-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ncn(-c3ccccc3)n2)cc(OC)c1O
InChIInChI=1S/C19H19N5O5/c1-27-15-8-13(9-16(28-2)18(15)26)10-21-22-17(25)11-29-19-20-12-24(23-19)14-6-4-3-5-7-14/h3-10,12,26H,11H2,1-2H3,(H,22,25)/b21-10+
InChIKeyHMYCTHANRBSWAC-UFFVCSGVSA-N
XLogP1.52
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 135738473
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
CID 135804235
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
CID 135804158
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 137063536
2-(2,4-dimethylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135884298
2-(4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135643860
N-[3-(2-methoxyphenyl)propyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide
CID 171138808
N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 5124745
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135614407
2-(2-ethoxyphenoxy)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135614416
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-phenylphenoxy)acetamide
CID 135610830

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide (CID 135804213) is N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide is COc1cc(/C=N/NC(=O)COc2ncn(-c3ccccc3)n2)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide?
The InChIKey is HMYCTHANRBSWAC-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-27-15-8-13(9-16(28-2)18(15)26)10-21-22-17(25)11-29-19-20-12-24(23-19)14-6-4-3-5-7-14/h3-10,12,26H,11H2,1-2H3,(H,22,25)/b21-10+.
What are the key properties of N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide?
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide has a molecular weight of 397.39 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]acetamide is sourced from PubChem (CID 135804213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).