N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide

C20H19N3O3 — CID 135640944

IUPACN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2-n2cccc2)ccc1O
InChIInChI=1S/C20H19N3O3/c1-2-26-19-13-15(9-10-18(19)24)14-21-22-20(25)16-7-3-4-8-17(16)23-11-5-6-12-23/h3-14,24H,2H2,1H3,(H,22,25)/b21-14+
InChIKeyMINOETXQZJOBGH-KGENOOAVSA-N
MW349.39 g/mol
LogP3.35
Rot. Bonds6

About N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 135640944) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID135640944
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2-n2cccc2)ccc1O
InChIInChI=1S/C20H19N3O3/c1-2-26-19-13-15(9-10-18(19)24)14-21-22-20(25)16-7-3-4-8-17(16)23-11-5-6-12-23/h3-14,24H,2H2,1H3,(H,22,25)/b21-14+
InChIKeyMINOETXQZJOBGH-KGENOOAVSA-N
XLogP3.35
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-N'-(4'-Hydroxy-3-methoxybenzylidene)isonicotinohydrazide (3g)
CID 135412163
N'-(3-Ethoxy-2-hydroxybenzylidene)nicotinohydrazide
CID 135533166
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 135642283
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylindole-3-carboxamide
CID 6866216
N'-[(E)-(3-hydroxy-4-methoxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 6898622
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 6905925
3,4-dimethoxy-N-(2-{[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6886551
N'-(3-ethoxy-4-hydroxybenzylidene)isonicotinohydrazide
CID 135642244
N-[5-(3-ethoxy-4-hydroxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]nicotinamide
CID 1202408
2-ethoxy-4-[(Z)-{2-[(6-methylpyridin-3-yl)carbonyl]hydrazinylidene}methyl]phenyl 4-fluorobenzoate
CID 5497759
3,4-dimethoxy-N-(2-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6879034
N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]pyridine-3-carboxamide
CID 6919276

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide (CID 135640944) is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2-n2cccc2)ccc1O.
What is the InChIKey of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is MINOETXQZJOBGH-KGENOOAVSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-26-19-13-15(9-10-18(19)24)14-21-22-20(25)16-7-3-4-8-17(16)23-11-5-6-12-23/h3-14,24H,2H2,1H3,(H,22,25)/b21-14+.
What are the key properties of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide?
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 349.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 135640944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).