N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide

C16H20N4O4 — CID 4113119

IUPACN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
SMILESC=C1NNC(=O)C1CCC(=O)NN=Cc1ccc(O)c(OCC)c1
InChIInChI=1S/C16H20N4O4/c1-3-24-14-8-11(4-6-13(14)21)9-17-19-15(22)7-5-12-10(2)18-20-16(12)23/h4,6,8-9,12,18,21H,2-3,5,7H2,1H3,(H,19,22)(H,20,23)
InChIKeyWBDRGBLTZTUNME-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.79
Rot. Bonds7

About N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide

N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide (PubChem CID 4113119) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
PubChem CID4113119
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
SMILESC=C1NNC(=O)C1CCC(=O)NN=Cc1ccc(O)c(OCC)c1
InChIInChI=1S/C16H20N4O4/c1-3-24-14-8-11(4-6-13(14)21)9-17-19-15(22)7-5-12-10(2)18-20-16(12)23/h4,6,8-9,12,18,21H,2-3,5,7H2,1H3,(H,19,22)(H,20,23)
InChIKeyWBDRGBLTZTUNME-UHFFFAOYSA-N
XLogP0.79
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.79
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-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]undecanamide
CID 135684070
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]tetradecanamide
CID 136676038
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide
CID 137265593
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
CID 135679266
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136803648
3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 4220480
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-[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-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
The IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide (CID 4113119) is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide.
What is the SMILES notation for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
The canonical SMILES for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide is C=C1NNC(=O)C1CCC(=O)NN=Cc1ccc(O)c(OCC)c1.
What is the InChIKey of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
The InChIKey is WBDRGBLTZTUNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-3-24-14-8-11(4-6-13(14)21)9-17-19-15(22)7-5-12-10(2)18-20-16(12)23/h4,6,8-9,12,18,21H,2-3,5,7H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide has a molecular weight of 332.36 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide is sourced from PubChem (CID 4113119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).