N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide

C21H22N4O — CID 5345146

IUPACN-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1C
InChIInChI=1S/C21H22N4O/c1-14-5-6-20(11-15(14)2)25-16(3)12-19(17(25)4)13-23-24-21(26)18-7-9-22-10-8-18/h5-13H,1-4H3,(H,24,26)/b23-13+
InChIKeyOFEXLVCYKNEKNC-YDZHTSKRSA-N
MW346.43 g/mol
LogP3.87
Rot. Bonds4

About N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 5345146) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID5345146
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC NameN-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1C
InChIInChI=1S/C21H22N4O/c1-14-5-6-20(11-15(14)2)25-16(3)12-19(17(25)4)13-23-24-21(26)18-7-9-22-10-8-18/h5-13H,1-4H3,(H,24,26)/b23-13+
InChIKeyOFEXLVCYKNEKNC-YDZHTSKRSA-N
XLogP3.87
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide (CID 5345146) is N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide is Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1C.
What is the InChIKey of N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is OFEXLVCYKNEKNC-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-5-6-20(11-15(14)2)25-16(3)12-19(17(25)4)13-23-24-21(26)18-7-9-22-10-8-18/h5-13H,1-4H3,(H,24,26)/b23-13+.
What are the key properties of N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 5345146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).