4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide

C21H20FN3O — CID 16553532

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccccc1F
InChIInChI=1S/C21H20FN3O/c1-14-8-9-15(2)25(14)18-12-10-17(11-13-18)21(26)24-23-16(3)19-6-4-5-7-20(19)22/h4-13H,1-3H3,(H,24,26)/b23-16+
InChIKeyHDDYRJCPXUAQOF-XQNSMLJCSA-N
MW349.41 g/mol
LogP4.39
Rot. Bonds4

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

4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide (PubChem CID 16553532) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide
PubChem CID16553532
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccccc1F
InChIInChI=1S/C21H20FN3O/c1-14-8-9-15(2)25(14)18-12-10-17(11-13-18)21(26)24-23-16(3)19-6-4-5-7-20(19)22/h4-13H,1-3H3,(H,24,26)/b23-16+
InChIKeyHDDYRJCPXUAQOF-XQNSMLJCSA-N
XLogP4.39
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16553524
N-[1-(2-chlorophenyl)ethylideneamino]-4-fluorobenzamide
CID 4123308
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7987781
4-[(4-tert-butylphenoxy)methyl]-N-[1-(2-fluorophenyl)ethylideneamino]benzamide
CID 4240116
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]thiophene-2-carboxamide
CID 6144982
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 6381576
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 6057669
2-fluoro-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4200169
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136782182
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 50856364
4-tert-butyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135445579
4-bromo-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135643111

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide (CID 16553532) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccccc1F.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide?
The InChIKey is HDDYRJCPXUAQOF-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-14-8-9-15(2)25(14)18-12-10-17(11-13-18)21(26)24-23-16(3)19-6-4-5-7-20(19)22/h4-13H,1-3H3,(H,24,26)/b23-16+.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide has a molecular weight of 349.41 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 16553532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).