N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide

C11H13N3O2 — CID 3434794

IUPACN-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide
SMILESCC(CC(N)=O)=NNC(=O)c1ccccc1
InChIInChI=1S/C11H13N3O2/c1-8(7-10(12)15)13-14-11(16)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,15)(H,14,16)
InChIKeyQCSUIGMQVKBKMD-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.67
Rot. Bonds4

About N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide

N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide (PubChem CID 3434794) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide.

Molecular Properties

Compound NameN-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide
PubChem CID3434794
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC NameN-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide
SMILESCC(CC(N)=O)=NNC(=O)c1ccccc1
InChIInChI=1S/C11H13N3O2/c1-8(7-10(12)15)13-14-11(16)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,15)(H,14,16)
InChIKeyQCSUIGMQVKBKMD-UHFFFAOYSA-N
XLogP0.67
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(E)-1-chloropropan-2-ylideneamino]benzamide
CID 5380278
N-[(E)-1-acetamidopropan-2-ylideneamino]benzamide
CID 6112093
N-[(Z)-4-methylpentan-2-ylideneamino]benzamide
CID 6030985
N-(4-oxopentan-2-ylideneamino)-4-phenylbenzamide
CID 2834282
N-(diaminomethylideneamino)benzamide;hydrochloride
CID 156587607
N-[(E)-(1-amino-2-methoxyethylidene)amino]benzamide
CID 91616878
N-(pentan-3-ylideneamino)benzamide
CID 4611553
N-[[amino-(2-benzoylhydrazinyl)methylidene]amino]benzamide
CID 154143836
N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide
CID 175869908
4-hydroxy-N-[(E)-1-phenylpropan-2-ylideneamino]benzamide
CID 6019614
4-fluoro-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 847534
N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 5369499

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide?
The IUPAC name of N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide (CID 3434794) is N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide.
What is the SMILES notation for N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide?
The canonical SMILES for N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide is CC(CC(N)=O)=NNC(=O)c1ccccc1.
What is the InChIKey of N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide?
The InChIKey is QCSUIGMQVKBKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8(7-10(12)15)13-14-11(16)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,15)(H,14,16).
What are the key properties of N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide?
N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide has a molecular weight of 219.24 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide is sourced from PubChem (CID 3434794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).