ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate

C11H18N2O4 — CID 160702434

IUPACethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate
SMILESC=C(NCC(=O)OCC)C(O)=CC(=O)N(C)C
InChIInChI=1S/C11H18N2O4/c1-5-17-11(16)7-12-8(2)9(14)6-10(15)13(3)4/h6,12,14H,2,5,7H2,1,3-4H3
InChIKeySTIRZUYWAZYGCI-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.18
Rot. Bonds6

About ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate

ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate (PubChem CID 160702434) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate
PubChem CID160702434
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nameethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate
SMILESC=C(NCC(=O)OCC)C(O)=CC(=O)N(C)C
InChIInChI=1S/C11H18N2O4/c1-5-17-11(16)7-12-8(2)9(14)6-10(15)13(3)4/h6,12,14H,2,5,7H2,1,3-4H3
InChIKeySTIRZUYWAZYGCI-UHFFFAOYSA-N
XLogP0.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate (CID 160702434) is ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate is C=C(NCC(=O)OCC)C(O)=CC(=O)N(C)C.
What is the InChIKey of ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate?
The InChIKey is STIRZUYWAZYGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-5-17-11(16)7-12-8(2)9(14)6-10(15)13(3)4/h6,12,14H,2,5,7H2,1,3-4H3.
What are the key properties of ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate?
ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate has a molecular weight of 242.27 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate is sourced from PubChem (CID 160702434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).