ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate

C16H21N3O4 — CID 40557705

IUPACethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)/C(C)=N\NC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C16H21N3O4/c1-5-23-16(22)10(2)11(3)18-19-15(21)13-6-8-14(9-7-13)17-12(4)20/h6-10H,5H2,1-4H3,(H,17,20)(H,19,21)/b18-11-/t10-/m0/s1
InChIKeyIZXGODBWJFCQML-NRKMXEHJSA-N
MW319.36 g/mol
LogP1.95
Rot. Bonds6

About ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate

ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate (PubChem CID 40557705) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate
PubChem CID40557705
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)/C(C)=N\NC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C16H21N3O4/c1-5-23-16(22)10(2)11(3)18-19-15(21)13-6-8-14(9-7-13)17-12(4)20/h6-10H,5H2,1-4H3,(H,17,20)(H,19,21)/b18-11-/t10-/m0/s1
InChIKeyIZXGODBWJFCQML-NRKMXEHJSA-N
XLogP1.95
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl (3Z)-3-[[4-(cyclohexanecarbonylamino)benzoyl]hydrazinylidene]-2-methylbutanoate
CID 6134995
ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 3467381
4-acetamido-N-[(Z)-hexan-2-ylideneamino]benzamide
CID 6134713
ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 129460363
4-[[(3E)-3-[(4-acetamidobenzoyl)hydrazinylidene]butanoyl]amino]benzamide
CID 6186119
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
4-ethoxy-N-(3-methylbutan-2-ylideneamino)benzamide
CID 4315276
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
4-acetamido-N-[(E)-(2-methyl-1-phenylpropylidene)amino]benzamide
CID 5417702
4-acetamido-N-[1-(4-hydroxyphenyl)propylideneamino]benzamide
CID 910379
ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate
CID 98075591
4-acetamido-N-pentan-2-ylbenzamide
CID 2885822

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate?
The IUPAC name of ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate (CID 40557705) is ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate.
What is the SMILES notation for ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate?
The canonical SMILES for ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate is CCOC(=O)[C@@H](C)/C(C)=N\NC(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate?
The InChIKey is IZXGODBWJFCQML-NRKMXEHJSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-5-23-16(22)10(2)11(3)18-19-15(21)13-6-8-14(9-7-13)17-12(4)20/h6-10H,5H2,1-4H3,(H,17,20)(H,19,21)/b18-11-/t10-/m0/s1.
What are the key properties of ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate?
ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate has a molecular weight of 319.36 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate is sourced from PubChem (CID 40557705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).