diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate

C20H23NO5 — CID 102581724

IUPACdiethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate
SMILESC=C=CCN(Cc1ccccc1)C(=O)C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H23NO5/c1-4-7-13-21(15-16-11-9-8-10-12-16)18(22)14-17(19(23)25-5-2)20(24)26-6-3/h7-12,14H,1,5-6,13,15H2,2-3H3
InChIKeyNGXPHHJNWZXUGO-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.41
Rot. Bonds9

About diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate

diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate (PubChem CID 102581724) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate
PubChem CID102581724
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namediethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate
SMILESC=C=CCN(Cc1ccccc1)C(=O)C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H23NO5/c1-4-7-13-21(15-16-11-9-8-10-12-16)18(22)14-17(19(23)25-5-2)20(24)26-6-3/h7-12,14H,1,5-6,13,15H2,2-3H3
InChIKeyNGXPHHJNWZXUGO-UHFFFAOYSA-N
XLogP2.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-oxo-5-[oxo-(1-phenylethylamino)methyl]-1H-pyridine-3-carboxylic acid ethyl ester
CID 577819
1-(4-fluorobenzyl)-5-methoxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one
CID 23724289
1-benzyl-5-methoxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one
CID 11481653
1-Methyl-2-oxo-5,6-diphenyl-1,2-dihydro-pyridine-3-carboxylic acid methyl ester
CID 10860149
methyl 1-benzyl-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylate
CID 44825784
1-Benzyl-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
CID 2893620
Dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
CID 24748771
Dipropan-2-yl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
CID 24748772
Diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
CID 24749932
Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 787906
Ethyl (1-benzoyl-4-piperidinylidene)acetate
CID 358294
Ethyl 2-(1-benzylpiperidin-4-ylidene)acetate
CID 10377866

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate (CID 102581724) is diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate is C=C=CCN(Cc1ccccc1)C(=O)C=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate?
The InChIKey is NGXPHHJNWZXUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-4-7-13-21(15-16-11-9-8-10-12-16)18(22)14-17(19(23)25-5-2)20(24)26-6-3/h7-12,14H,1,5-6,13,15H2,2-3H3.
What are the key properties of diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate?
diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate has a molecular weight of 357.41 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate is sourced from PubChem (CID 102581724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).