N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide

C17H19N5O3 — CID 17386398

IUPACN-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C/C(C)=N/NC(=O)c1cnccn1
InChIInChI=1S/C17H19N5O3/c1-11-4-5-15(25-3)13(8-11)20-16(23)9-12(2)21-22-17(24)14-10-18-6-7-19-14/h4-8,10H,9H2,1-3H3,(H,20,23)(H,22,24)/b21-12+
InChIKeyORCSFHXYCNBVGP-CIAFOILYSA-N
MW341.37 g/mol
LogP1.93
Rot. Bonds6

About N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide

N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide (PubChem CID 17386398) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
PubChem CID17386398
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC NameN-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C/C(C)=N/NC(=O)c1cnccn1
InChIInChI=1S/C17H19N5O3/c1-11-4-5-15(25-3)13(8-11)20-16(23)9-12(2)21-22-17(24)14-10-18-6-7-19-14/h4-8,10H,9H2,1-3H3,(H,20,23)(H,22,24)/b21-12+
InChIKeyORCSFHXYCNBVGP-CIAFOILYSA-N
XLogP1.93
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.93
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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Related Compounds

4-iodo-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3956236
3-[(2-methoxyacetyl)hydrazinylidene]-N-(2-methoxy-5-methylphenyl)butanamide
CID 542160
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 20846970
N-(2-methoxy-5-methylphenyl)-N'-[[4-oxo-4-(pyridin-3-ylamino)butan-2-ylidene]amino]oxamide
CID 15945768
2,4-dichloro-N-[[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3436532
1-(2-methoxy-5-methylphenyl)-3-pyrazin-2-ylurea
CID 6466621
N-(2-methoxy-5-methylphenyl)-N'-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]oxamide
CID 6051954
N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995
N'-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxy-5-methylphenyl)oxamide
CID 4600849
N-(2,5-dimethylphenyl)pyrazine-2-carboxamide
CID 803312
5-chloro-N-(2-methoxy-5-methylphenyl)pyrazine-2-carboxamide
CID 103817028
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
The IUPAC name of N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide (CID 17386398) is N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
The canonical SMILES for N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide is COc1ccc(C)cc1NC(=O)C/C(C)=N/NC(=O)c1cnccn1.
What is the InChIKey of N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
The InChIKey is ORCSFHXYCNBVGP-CIAFOILYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-11-4-5-15(25-3)13(8-11)20-16(23)9-12(2)21-22-17(24)14-10-18-6-7-19-14/h4-8,10H,9H2,1-3H3,(H,20,23)(H,22,24)/b21-12+.
What are the key properties of N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-methoxy-5-methylanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 17386398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).