diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate

C20H25NO5 — CID 122367945

IUPACdiethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate
SMILESC/C=C\CN(Cc1ccccc1)C(=O)C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H25NO5/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/h4,7-12,14H,5-6,13,15H2,1-3H3/b7-4-
InChIKeyHFMMOJKCACVNEI-DAXSKMNVSA-N
MW359.42 g/mol
LogP2.64
Rot. Bonds9

About diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate

diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate (PubChem CID 122367945) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate
PubChem CID122367945
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namediethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate
SMILESC/C=C\CN(Cc1ccccc1)C(=O)C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H25NO5/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/h4,7-12,14H,5-6,13,15H2,1-3H3/b7-4-
InChIKeyHFMMOJKCACVNEI-DAXSKMNVSA-N
XLogP2.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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CID 122363253
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diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate
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ethyl 2-(dibenzylamino)-2-(methylhydrazinylidene)acetate
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ethyl 2-[benzyl(pent-4-enoyl)amino]acetate
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N,N'-dibenzyl-N,N'-diethylpentanediamide
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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate (CID 122367945) is diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate is C/C=C\CN(Cc1ccccc1)C(=O)C=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate?
The InChIKey is HFMMOJKCACVNEI-DAXSKMNVSA-N. The full InChI is InChI=1S/C20H25NO5/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/h4,7-12,14H,5-6,13,15H2,1-3H3/b7-4-.
What are the key properties of diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate?
diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate has a molecular weight of 359.42 g/mol, XLogP of 2.64, 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-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate is sourced from PubChem (CID 122367945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).