3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

C20H19N3O4 — CID 136961293

IUPAC3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C20H19N3O4/c1-12-6-7-13(2)23(12)16-5-3-4-14(10-16)20(27)22-21-11-15-8-9-17(24)19(26)18(15)25/h3-11,24-26H,1-2H3,(H,22,27)/b21-11+
InChIKeyNDUFUEPILJFKTH-SRZZPIQSSA-N
MW365.39 g/mol
LogP2.97
Rot. Bonds4

About 3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (PubChem CID 136961293) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
PubChem CID136961293
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C20H19N3O4/c1-12-6-7-13(2)23(12)16-5-3-4-14(10-16)20(27)22-21-11-15-8-9-17(24)19(26)18(15)25/h3-11,24-26H,1-2H3,(H,22,27)/b21-11+
InChIKeyNDUFUEPILJFKTH-SRZZPIQSSA-N
XLogP2.97
TPSA107.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137045218
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 137076615
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50853902
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide
CID 126002547
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50857574
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136782182
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126115211
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 126017775
3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 135401277
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 135852734
1-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 135883000
N-[(Z)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-3-pyrrol-1-ylbenzamide
CID 50855888

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (CID 136961293) is 3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is Cc1ccc(C)n1-c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is NDUFUEPILJFKTH-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-6-7-13(2)23(12)16-5-3-4-14(10-16)20(27)22-21-11-15-8-9-17(24)19(26)18(15)25/h3-11,24-26H,1-2H3,(H,22,27)/b21-11+.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 365.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 136961293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).