N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide

C16H17N5O3 — CID 5344887

IUPACN-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
SMILESCOc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1
InChIInChI=1S/C16H17N5O3/c1-11(20-21-16(23)14-10-17-7-8-18-14)9-15(22)19-12-3-5-13(24-2)6-4-12/h3-8,10H,9H2,1-2H3,(H,19,22)(H,21,23)/b20-11+
InChIKeyOJLANFXQVHBNGC-RGVLZGJSSA-N
MW327.34 g/mol
LogP1.62
Rot. Bonds6

About N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide

N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide (PubChem CID 5344887) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
PubChem CID5344887
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC NameN-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
SMILESCOc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1
InChIInChI=1S/C16H17N5O3/c1-11(20-21-16(23)14-10-17-7-8-18-14)9-15(22)19-12-3-5-13(24-2)6-4-12/h3-8,10H,9H2,1-2H3,(H,19,22)(H,21,23)/b20-11+
InChIKeyOJLANFXQVHBNGC-RGVLZGJSSA-N
XLogP1.62
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
The IUPAC name of N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide (CID 5344887) is N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
The canonical SMILES for N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide is COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1.
What is the InChIKey of N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
The InChIKey is OJLANFXQVHBNGC-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-11(20-21-16(23)14-10-17-7-8-18-14)9-15(22)19-12-3-5-13(24-2)6-4-12/h3-8,10H,9H2,1-2H3,(H,19,22)(H,21,23)/b20-11+.
What are the key properties of N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 5344887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).