N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide

C17H16N4O3 — CID 135616984

IUPACN-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(=N\NC(=O)c1ccccc1)/C(=N/O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H16N4O3/c1-12(19-20-16(22)13-8-4-2-5-9-13)15(21-24)17(23)18-14-10-6-3-7-11-14/h2-11,24H,1H3,(H,18,23)(H,20,22)/b19-12+,21-15-
InChIKeyFPMHXDGNWBRUIK-XUUFOINRSA-N
MW324.34 g/mol
LogP2.26
Rot. Bonds5

About N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide

N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 135616984) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID135616984
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(=N\NC(=O)c1ccccc1)/C(=N/O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H16N4O3/c1-12(19-20-16(22)13-8-4-2-5-9-13)15(21-24)17(23)18-14-10-6-3-7-11-14/h2-11,24H,1H3,(H,18,23)(H,20,22)/b19-12+,21-15-
InChIKeyFPMHXDGNWBRUIK-XUUFOINRSA-N
XLogP2.26
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide (CID 135616984) is N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide is CC(=N\NC(=O)c1ccccc1)/C(=N/O)C(=O)Nc1ccccc1.
What is the InChIKey of N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is FPMHXDGNWBRUIK-XUUFOINRSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-12(19-20-16(22)13-8-4-2-5-9-13)15(21-24)17(23)18-14-10-6-3-7-11-14/h2-11,24H,1H3,(H,18,23)(H,20,22)/b19-12+,21-15-.
What are the key properties of N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide?
N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 324.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 135616984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).