diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate

C15H19NO4 — CID 174582016

IUPACdiethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(N)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4/c1-4-19-14(17)12(15(18)20-5-2)13(16)11-8-6-10(3)7-9-11/h6-9H,4-5,16H2,1-3H3
InChIKeyHOAJCWWSEPMCHP-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.79
Rot. Bonds5

About diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate

diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate (PubChem CID 174582016) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
PubChem CID174582016
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namediethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(N)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4/c1-4-19-14(17)12(15(18)20-5-2)13(16)11-8-6-10(3)7-9-11/h6-9H,4-5,16H2,1-3H3
InChIKeyHOAJCWWSEPMCHP-UHFFFAOYSA-N
XLogP1.79
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
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

diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl (2Z)-2-[amino-(4-bromophenyl)methylidene]-3-methyl-4-oxobut-3-enoate
CID 176538753
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl 3,3-difluoro-2-(4-methylphenyl)prop-2-enoate
CID 25002773
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate
CID 54297668
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274
diethyl (2Z,3Z)-2,3-bis[chloro-(4-methylphenoxy)methylidene]butanedioate
CID 11317579
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate (CID 174582016) is diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(N)c1ccc(C)cc1.
What is the InChIKey of diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate?
The InChIKey is HOAJCWWSEPMCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-19-14(17)12(15(18)20-5-2)13(16)11-8-6-10(3)7-9-11/h6-9H,4-5,16H2,1-3H3.
What are the key properties of diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate?
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate has a molecular weight of 277.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate is sourced from PubChem (CID 174582016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).