diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate

C21H23NO6 — CID 122363253

IUPACdiethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)N(Cc1ccccc1)Cc1ccco1)C(=O)OCC
InChIInChI=1S/C21H23NO6/c1-3-26-20(24)18(21(25)27-4-2)13-19(23)22(15-17-11-8-12-28-17)14-16-9-6-5-7-10-16/h5-13H,3-4,14-15H2,1-2H3
InChIKeyMSYYJUKXZLJHCX-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.86
Rot. Bonds9

About diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate

diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate (PubChem CID 122363253) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate
PubChem CID122363253
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namediethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)N(Cc1ccccc1)Cc1ccco1)C(=O)OCC
InChIInChI=1S/C21H23NO6/c1-3-26-20(24)18(21(25)27-4-2)13-19(23)22(15-17-11-8-12-28-17)14-16-9-6-5-7-10-16/h5-13H,3-4,14-15H2,1-2H3
InChIKeyMSYYJUKXZLJHCX-UHFFFAOYSA-N
XLogP2.86
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate
CID 122367945
N-benzyl-2-ethoxy-N-(furan-2-ylmethyl)acetamide
CID 52556901
ethyl 2-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoacetate
CID 3847451
N-benzyl-N-(furan-2-ylmethyl)-2-(methylamino)acetamide;hydrochloride
CID 120703561
diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate
CID 122394489
(E)-N-benzyl-N-(furan-2-ylmethyl)-3-(4-methylphenyl)prop-2-enamide
CID 18830821
N-benzyl-2-(4-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 99141396
N-benzyl-2-(3,5-dimethylphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 18830858
diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate
CID 177460249
N-benzyl-2-(ethylsulfonylamino)-N-(furan-2-ylmethyl)acetamide
CID 71846274
trans-(1S,2S)-N-benzyl-N-(furan-2-ylmethyl)-2-methylcyclopropane-1-carboxamide
CID 94823542
ethyl 2-[benzyl(furan-2-carbonyl)amino]acetate
CID 51095282

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate (CID 122363253) is diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate is CCOC(=O)C(=CC(=O)N(Cc1ccccc1)Cc1ccco1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate?
The InChIKey is MSYYJUKXZLJHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-26-20(24)18(21(25)27-4-2)13-19(23)22(15-17-11-8-12-28-17)14-16-9-6-5-7-10-16/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate?
diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate has a molecular weight of 385.42 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate is sourced from PubChem (CID 122363253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).