4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide

C20H19N3O2 — CID 135719980

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C20H19N3O2/c1-14-3-4-15(2)23(14)18-9-7-17(8-10-18)20(25)22-21-13-16-5-11-19(24)12-6-16/h3-13,24H,1-2H3,(H,22,25)/b21-13+
InChIKeyISZIVZBYWBDBCD-FYJGNVAPSA-N
MW333.39 g/mol
LogP3.56
Rot. Bonds4

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 135719980) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
PubChem CID135719980
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C20H19N3O2/c1-14-3-4-15(2)23(14)18-9-7-17(8-10-18)20(25)22-21-13-16-5-11-19(24)12-6-16/h3-13,24H,1-2H3,(H,22,25)/b21-13+
InChIKeyISZIVZBYWBDBCD-FYJGNVAPSA-N
XLogP3.56
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide (CID 135719980) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide is Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is ISZIVZBYWBDBCD-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-14-3-4-15(2)23(14)18-9-7-17(8-10-18)20(25)22-21-13-16-5-11-19(24)12-6-16/h3-13,24H,1-2H3,(H,22,25)/b21-13+.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 333.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135719980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).