ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate

C16H21N3O4 — CID 6151884

IUPACethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N\NC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C16H21N3O4/c1-3-23-16(22)11-12(2)18-19-15(21)10-9-14(20)17-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,17,20)(H,19,21)/b18-12-
InChIKeyPUNDYZMJESMVGK-PDGQHHTCSA-N
MW319.36 g/mol
LogP1.85
Rot. Bonds8

About ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate

ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate (PubChem CID 6151884) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate
PubChem CID6151884
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N\NC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C16H21N3O4/c1-3-23-16(22)11-12(2)18-19-15(21)10-9-14(20)17-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,17,20)(H,19,21)/b18-12-
InChIKeyPUNDYZMJESMVGK-PDGQHHTCSA-N
XLogP1.85
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.85
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 3-[[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinylidene]butanoate
CID 5118044
N'-[(Z)-butan-2-ylideneamino]-N-phenylbutanediamide
CID 5333667
ethyl (3E)-3-[[4-(benzylamino)-4-oxobutanoyl]hydrazinylidene]butanoate
CID 5368572
ethyl (3Z)-3-[[4-(benzylamino)-4-oxobutanoyl]hydrazinylidene]butanoate
CID 6273765
ethyl 3-anilino-3-oxopropanoate
CID 3016808
N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide
CID 4549541
ethyl 3-[(2,2-diphenylacetyl)hydrazinylidene]butanoate
CID 5235371
(3E)-3-(carbamoylhydrazinylidene)-N-phenylbutanamide
CID 15855253
ethyl 3-[(2-naphthalen-1-ylacetyl)hydrazinylidene]butanoate
CID 3402197
ethyl 2-[[2-[4-(phenylhydrazinylidene)pentanoylamino]acetyl]amino]acetate
CID 3281157
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
N'-[(E)-1-(4-hydroxyphenyl)propylideneamino]-N-phenylbutanediamide
CID 135560062

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate (CID 6151884) is ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate is CCOC(=O)C/C(C)=N\NC(=O)CCC(=O)Nc1ccccc1.
What is the InChIKey of ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate?
The InChIKey is PUNDYZMJESMVGK-PDGQHHTCSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-3-23-16(22)11-12(2)18-19-15(21)10-9-14(20)17-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,17,20)(H,19,21)/b18-12-.
What are the key properties of ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate?
ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate has a molecular weight of 319.36 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate is sourced from PubChem (CID 6151884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).