N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide

C14H18N4O4 — CID 137265593

IUPACN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)CC2CC(=O)NN2)ccc1O
InChIInChI=1S/C14H18N4O4/c1-2-22-12-5-9(3-4-11(12)19)8-15-17-13(20)6-10-7-14(21)18-16-10/h3-5,8,10,16,19H,2,6-7H2,1H3,(H,17,20)(H,18,21)/b15-8+
InChIKeyICIWRDJGDGJJKJ-OVCLIPMQSA-N
MW306.32 g/mol
LogP0.02
Rot. Bonds6

About N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide (PubChem CID 137265593) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide
PubChem CID137265593
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)CC2CC(=O)NN2)ccc1O
InChIInChI=1S/C14H18N4O4/c1-2-22-12-5-9(3-4-11(12)19)8-15-17-13(20)6-10-7-14(21)18-16-10/h3-5,8,10,16,19H,2,6-7H2,1H3,(H,17,20)(H,18,21)/b15-8+
InChIKeyICIWRDJGDGJJKJ-OVCLIPMQSA-N
XLogP0.02
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136803648
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
CID 4113119
2-(cyclohexylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137094323
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]undecanamide
CID 135684070
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]tetradecanamide
CID 136676038
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 136664168
2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135816260
N-[2-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925054
N-[2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 135678472

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide (CID 137265593) is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide is CCOc1cc(/C=N/NC(=O)CC2CC(=O)NN2)ccc1O.
What is the InChIKey of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide?
The InChIKey is ICIWRDJGDGJJKJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-2-22-12-5-9(3-4-11(12)19)8-15-17-13(20)6-10-7-14(21)18-16-10/h3-5,8,10,16,19H,2,6-7H2,1H3,(H,17,20)(H,18,21)/b15-8+.
What are the key properties of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide?
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide has a molecular weight of 306.32 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide is sourced from PubChem (CID 137265593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).