N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

C15H18N4O4 — CID 4127036

IUPACN-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCCOc1cccc(C=NNC(=O)Cc2c(C)[nH][nH]c2=O)c1O
InChIInChI=1S/C15H18N4O4/c1-3-23-12-6-4-5-10(14(12)21)8-16-18-13(20)7-11-9(2)17-19-15(11)22/h4-6,8,21H,3,7H2,1-2H3,(H,18,20)(H2,17,19,22)
InChIKeyRHFFRUIOKNPISS-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.81
Rot. Bonds6

About N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (PubChem CID 4127036) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
PubChem CID4127036
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCCOc1cccc(C=NNC(=O)Cc2c(C)[nH][nH]c2=O)c1O
InChIInChI=1S/C15H18N4O4/c1-3-23-12-6-4-5-10(14(12)21)8-16-18-13(20)7-11-9(2)17-19-15(11)22/h4-6,8,21H,3,7H2,1-2H3,(H,18,20)(H2,17,19,22)
InChIKeyRHFFRUIOKNPISS-UHFFFAOYSA-N
XLogP0.81
TPSA119.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 677743
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 135699718
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 136720788
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 135641898
methyl N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamate
CID 2643022
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 136908099
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]dodecanamide
CID 3536495
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-hydroxy-3-methylbenzamide
CID 139083037
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135644204
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6069999
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 136787380
4-ethoxy-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135702023

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (CID 4127036) is N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is CCOc1cccc(C=NNC(=O)Cc2c(C)[nH][nH]c2=O)c1O.
What is the InChIKey of N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The InChIKey is RHFFRUIOKNPISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-3-23-12-6-4-5-10(14(12)21)8-16-18-13(20)7-11-9(2)17-19-15(11)22/h4-6,8,21H,3,7H2,1-2H3,(H,18,20)(H2,17,19,22).
What are the key properties of N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide has a molecular weight of 318.33 g/mol, XLogP of 0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 4127036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).