N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide

C21H20N4O4 — CID 135754403

IUPACN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide
SMILESCC1=NNC(=O)/C1=C\c1ccc(OCC(=O)N/N=C(\C)c2ccccc2O)cc1
InChIInChI=1S/C21H20N4O4/c1-13(17-5-3-4-6-19(17)26)22-24-20(27)12-29-16-9-7-15(8-10-16)11-18-14(2)23-25-21(18)28/h3-11,26H,12H2,1-2H3,(H,24,27)(H,25,28)/b18-11-,22-13+
InChIKeyCEZPXZUJFNVDEW-URUQAVFTSA-N
MW392.42 g/mol
LogP2.20
Rot. Bonds6

About N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide

N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide (PubChem CID 135754403) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide
PubChem CID135754403
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide
SMILESCC1=NNC(=O)/C1=C\c1ccc(OCC(=O)N/N=C(\C)c2ccccc2O)cc1
InChIInChI=1S/C21H20N4O4/c1-13(17-5-3-4-6-19(17)26)22-24-20(27)12-29-16-9-7-15(8-10-16)11-18-14(2)23-25-21(18)28/h3-11,26H,12H2,1-2H3,(H,24,27)(H,25,28)/b18-11-,22-13+
InChIKeyCEZPXZUJFNVDEW-URUQAVFTSA-N
XLogP2.20
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 135570646
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 914091
2-(4-tert-butylphenoxy)-N-[1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 921053
N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 136690202
2-(2,5-dimethylphenoxy)-N-[1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 3303808
N-[(Z)-1-(2-bromophenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315927
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4155811
2-(4-ethylphenoxy)-N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]acetamide
CID 135575983
2-(4-bromo-2-methoxyphenoxy)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 136866793
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 3660040
2-phenoxy-N-(1-phenylethylideneamino)acetamide
CID 3448907
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135569434

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide (CID 135754403) is N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide is CC1=NNC(=O)/C1=C\c1ccc(OCC(=O)N/N=C(\C)c2ccccc2O)cc1.
What is the InChIKey of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide?
The InChIKey is CEZPXZUJFNVDEW-URUQAVFTSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13(17-5-3-4-6-19(17)26)22-24-20(27)12-29-16-9-7-15(8-10-16)11-18-14(2)23-25-21(18)28/h3-11,26H,12H2,1-2H3,(H,24,27)(H,25,28)/b18-11-,22-13+.
What are the key properties of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide?
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide has a molecular weight of 392.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 135754403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).