ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate

C15H18N2O3 — CID 14265726

IUPACethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)CC(C(=O)c1ccccc1)=C1NCCN1
InChIInChI=1S/C15H18N2O3/c1-2-20-13(18)10-12(15-16-8-9-17-15)14(19)11-6-4-3-5-7-11/h3-7,16-17H,2,8-10H2,1H3
InChIKeyPZLPYTONSHLLRB-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.23
Rot. Bonds5

About ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate

ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate (PubChem CID 14265726) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate
PubChem CID14265726
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)CC(C(=O)c1ccccc1)=C1NCCN1
InChIInChI=1S/C15H18N2O3/c1-2-20-13(18)10-12(15-16-8-9-17-15)14(19)11-6-4-3-5-7-11/h3-7,16-17H,2,8-10H2,1H3
InChIKeyPZLPYTONSHLLRB-UHFFFAOYSA-N
XLogP1.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate (CID 14265726) is ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate is CCOC(=O)CC(C(=O)c1ccccc1)=C1NCCN1.
What is the InChIKey of ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate?
The InChIKey is PZLPYTONSHLLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-20-13(18)10-12(15-16-8-9-17-15)14(19)11-6-4-3-5-7-11/h3-7,16-17H,2,8-10H2,1H3.
What are the key properties of ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate?
ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate has a molecular weight of 274.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 14265726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).