diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate

C18H24N2O5 — CID 2797452

IUPACdiethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccccc1N1CCOCC1)C(=O)OCC
InChIInChI=1S/C18H24N2O5/c1-3-24-17(21)14(18(22)25-4-2)13-19-15-7-5-6-8-16(15)20-9-11-23-12-10-20/h5-8,13,19H,3-4,9-12H2,1-2H3
InChIKeyFZTIOFBMUPVNSU-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.95
Rot. Bonds7

About diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate

diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate (PubChem CID 2797452) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate
PubChem CID2797452
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namediethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccccc1N1CCOCC1)C(=O)OCC
InChIInChI=1S/C18H24N2O5/c1-3-24-17(21)14(18(22)25-4-2)13-19-15-7-5-6-8-16(15)20-9-11-23-12-10-20/h5-8,13,19H,3-4,9-12H2,1-2H3
InChIKeyFZTIOFBMUPVNSU-UHFFFAOYSA-N
XLogP1.95
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate (CID 2797452) is diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccccc1N1CCOCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate?
The InChIKey is FZTIOFBMUPVNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-24-17(21)14(18(22)25-4-2)13-19-15-7-5-6-8-16(15)20-9-11-23-12-10-20/h5-8,13,19H,3-4,9-12H2,1-2H3.
What are the key properties of diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate?
diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate has a molecular weight of 348.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-morpholin-4-ylanilino)methylidene]propanedioate is sourced from PubChem (CID 2797452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).