N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide

C20H20N4O — CID 5345302

IUPACN-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C
InChIInChI=1S/C20H20N4O/c1-14-6-4-5-7-19(14)24-15(2)12-18(16(24)3)13-22-23-20(25)17-8-10-21-11-9-17/h4-13H,1-3H3,(H,23,25)/b22-13+
InChIKeyNBVPFIPTQDJGQS-LPYMAVHISA-N
MW332.41 g/mol
LogP3.56
Rot. Bonds4

About N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 5345302) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID5345302
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC NameN-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C
InChIInChI=1S/C20H20N4O/c1-14-6-4-5-7-19(14)24-15(2)12-18(16(24)3)13-22-23-20(25)17-8-10-21-11-9-17/h4-13H,1-3H3,(H,23,25)/b22-13+
InChIKeyNBVPFIPTQDJGQS-LPYMAVHISA-N
XLogP3.56
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.56
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)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide (CID 5345302) is N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide is Cc1ccccc1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is NBVPFIPTQDJGQS-LPYMAVHISA-N. The full InChI is InChI=1S/C20H20N4O/c1-14-6-4-5-7-19(14)24-15(2)12-18(16(24)3)13-22-23-20(25)17-8-10-21-11-9-17/h4-13H,1-3H3,(H,23,25)/b22-13+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 332.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 5345302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).