4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide

C20H19N3O5 — CID 135540892

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
SMILESCOc1cc(/C=N\NC(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1O
InChIInChI=1S/C20H19N3O5/c1-28-17-11-13(8-9-16(17)24)12-21-22-18(25)7-4-10-23-19(26)14-5-2-3-6-15(14)20(23)27/h2-3,5-6,8-9,11-12,24H,4,7,10H2,1H3,(H,22,25)/b21-12-
InChIKeyJCPIHDLCHNRFIM-MTJSOVHGSA-N
MW381.39 g/mol
LogP1.93
Rot. Bonds7

About 4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide (PubChem CID 135540892) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
PubChem CID135540892
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
SMILESCOc1cc(/C=N\NC(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1O
InChIInChI=1S/C20H19N3O5/c1-28-17-11-13(8-9-16(17)24)12-21-22-18(25)7-4-10-23-19(26)14-5-2-3-6-15(14)20(23)27/h2-3,5-6,8-9,11-12,24H,4,7,10H2,1H3,(H,22,25)/b21-12-
InChIKeyJCPIHDLCHNRFIM-MTJSOVHGSA-N
XLogP1.93
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylidene]-4-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 135478328
N-(Veratrylideneamino)-phthalimide
CID 6861638
N'-(3-hydroxy-4-methoxybenzylidene)-2-oxo-4-phenyl-3-pyrrolidinecarbohydrazide
CID 5904739
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 135411842
2-[6-[(4-Hydroxy-3-methoxyphenyl)methylamino]hexyl]isoindole-1,3-dione
CID 162676864
2-[(3,4-dihydroxybenzylidene)amino]-1H-isoindole-1,3(2H)-dione
CID 135401392
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 135448416
2-(1,3-Benzodioxol-5-ylmethylideneamino)isoindole-1,3-dione
CID 280596
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 1076057
4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135540889
4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]butanamide
CID 135540895

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide (CID 135540892) is 4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide is COc1cc(/C=N\NC(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
The InChIKey is JCPIHDLCHNRFIM-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-28-17-11-13(8-9-16(17)24)12-21-22-18(25)7-4-10-23-19(26)14-5-2-3-6-15(14)20(23)27/h2-3,5-6,8-9,11-12,24H,4,7,10H2,1H3,(H,22,25)/b21-12-.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide has a molecular weight of 381.39 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 135540892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).