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

C17H22N4O — CID 6905932

IUPACN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cccnc2)c(C)n1CC(C)C
InChIInChI=1S/C17H22N4O/c1-12(2)11-21-13(3)8-16(14(21)4)10-19-20-17(22)15-6-5-7-18-9-15/h5-10,12H,11H2,1-4H3,(H,20,22)/b19-10+
InChIKeyXQBFAKVXFOKOAQ-VXLYETTFSA-N
MW298.39 g/mol
LogP2.92
Rot. Bonds5

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

N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide (PubChem CID 6905932) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
PubChem CID6905932
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cccnc2)c(C)n1CC(C)C
InChIInChI=1S/C17H22N4O/c1-12(2)11-21-13(3)8-16(14(21)4)10-19-20-17(22)15-6-5-7-18-9-15/h5-10,12H,11H2,1-4H3,(H,20,22)/b19-10+
InChIKeyXQBFAKVXFOKOAQ-VXLYETTFSA-N
XLogP2.92
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide (CID 6905932) is N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide is Cc1cc(/C=N/NC(=O)c2cccnc2)c(C)n1CC(C)C.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is XQBFAKVXFOKOAQ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12(2)11-21-13(3)8-16(14(21)4)10-19-20-17(22)15-6-5-7-18-9-15/h5-10,12H,11H2,1-4H3,(H,20,22)/b19-10+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 2.92, 5 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-methylpropyl)pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6905932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).