[(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate

C15H18N2O4 — CID 11277720

IUPAC[(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate
SMILESCCN(CC)C(=O)/C(=N\OC(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C15H18N2O4/c1-4-17(5-2)14(19)13(11(3)18)16-21-15(20)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/b16-13-
InChIKeyZNQFTKGOABRFFL-SSZFMOIBSA-N
MW290.32 g/mol
LogP1.66
Rot. Bonds6

About [(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate

[(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate (PubChem CID 11277720) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is [(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate
PubChem CID11277720
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name[(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate
SMILESCCN(CC)C(=O)/C(=N\OC(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C15H18N2O4/c1-4-17(5-2)14(19)13(11(3)18)16-21-15(20)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/b16-13-
InChIKeyZNQFTKGOABRFFL-SSZFMOIBSA-N
XLogP1.66
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974
(1-oxobutan-2-ylideneamino) benzoate
CID 175932677
[(Z)-[acetamido(phenyl)methylidene]amino] benzoate
CID 135525655
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[3-(diethylamino)-2-methyl-3-oxo-1-phenylprop-1-enyl] 4-bromobenzoate
CID 5257955
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate
CID 135501920
[(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate
CID 21025668
ethyl(phenacyl)carbamic acid
CID 70573901
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] benzoate
CID 55319893

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate (CID 11277720) is [(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate is CCN(CC)C(=O)/C(=N\OC(=O)c1ccccc1)C(C)=O.
What is the InChIKey of [(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate?
The InChIKey is ZNQFTKGOABRFFL-SSZFMOIBSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-4-17(5-2)14(19)13(11(3)18)16-21-15(20)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/b16-13-.
What are the key properties of [(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate?
[(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate has a molecular weight of 290.32 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 11277720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).