diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate

C17H21NO5 — CID 11438562

IUPACdiethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)N(C)c1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C17H21NO5/c1-5-22-16(20)14(17(21)23-6-2)11-15(19)18(4)13-9-7-8-12(3)10-13/h7-11H,5-6H2,1-4H3
InChIKeyIDNGQNAQVPJOCM-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.01
Rot. Bonds6

About diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate

diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate (PubChem CID 11438562) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate
PubChem CID11438562
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namediethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)N(C)c1cccc(C)c1)C(=O)OCC
InChIInChI=1S/C17H21NO5/c1-5-22-16(20)14(17(21)23-6-2)11-15(19)18(4)13-9-7-8-12(3)10-13/h7-11H,5-6H2,1-4H3
InChIKeyIDNGQNAQVPJOCM-UHFFFAOYSA-N
XLogP2.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.01
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

2-amino-N-methyl-N-(3-methylphenyl)acetamide
CID 28794377
diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate
CID 101383040
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
4-amino-3-methoxy-N-methyl-N-(3-methylphenyl)butanamide
CID 103155733
4-amino-2-fluoro-N-methyl-N-(3-methylphenyl)benzamide
CID 62002180
N,2-dimethyl-N-(3-methylphenyl)benzamide;ethane
CID 91376275
(2R)-2-amino-N-methyl-N-(3-methylphenyl)pentanamide
CID 103794882
2-(aminomethyl)-N,2-dimethyl-N-(3-methylphenyl)butanamide
CID 113270071
2,4-dibromo-N-methyl-N-(3-methylphenyl)benzamide
CID 107952311
2-(2-aminophenoxy)-N-methyl-N-(3-methylphenyl)acetamide
CID 62003692
1-N,1-N'-dimethyl-1-N,1-N'-bis(3-methylphenyl)prop-1-ene-1,1-diamine
CID 70524092
methyl 2-[(N,3-dimethylanilino)methyl]butanoate
CID 115253087

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate (CID 11438562) is diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate is CCOC(=O)C(=CC(=O)N(C)c1cccc(C)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate?
The InChIKey is IDNGQNAQVPJOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-22-16(20)14(17(21)23-6-2)11-15(19)18(4)13-9-7-8-12(3)10-13/h7-11H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate?
diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate has a molecular weight of 319.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(N,3-dimethylanilino)-2-oxoethylidene]propanedioate is sourced from PubChem (CID 11438562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).