diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate

C19H25NO6 — CID 5461706

IUPACdiethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CCc1ccccc1)CC(=O)OC)C(=O)OCC
InChIInChI=1S/C19H25NO6/c1-4-25-18(22)16(19(23)26-5-2)13-20(14-17(21)24-3)12-11-15-9-7-6-8-10-15/h6-10,13H,4-5,11-12,14H2,1-3H3
InChIKeyKFOMQEIGLWIWBW-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.71
Rot. Bonds10

About diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate

diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate (PubChem CID 5461706) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate
PubChem CID5461706
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namediethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CCc1ccccc1)CC(=O)OC)C(=O)OCC
InChIInChI=1S/C19H25NO6/c1-4-25-18(22)16(19(23)26-5-2)13-20(14-17(21)24-3)12-11-15-9-7-6-8-10-15/h6-10,13H,4-5,11-12,14H2,1-3H3
InChIKeyKFOMQEIGLWIWBW-UHFFFAOYSA-N
XLogP1.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate (CID 5461706) is diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate is CCOC(=O)C(=CN(CCc1ccccc1)CC(=O)OC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate?
The InChIKey is KFOMQEIGLWIWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-4-25-18(22)16(19(23)26-5-2)13-20(14-17(21)24-3)12-11-15-9-7-6-8-10-15/h6-10,13H,4-5,11-12,14H2,1-3H3.
What are the key properties of diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate?
diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate has a molecular weight of 363.41 g/mol, XLogP of 1.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-methoxy-2-oxoethyl)-(2-phenylethyl)amino]methylidene]propanedioate is sourced from PubChem (CID 5461706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).