ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate

C17H22N2O3 — CID 14265727

IUPACethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(C)cc1C)=C1NCCN1
InChIInChI=1S/C17H22N2O3/c1-4-22-15(20)10-14(17-18-7-8-19-17)16(21)13-6-5-11(2)9-12(13)3/h5-6,9,18-19H,4,7-8,10H2,1-3H3
InChIKeyOAPSYFKLBQEEBX-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.84
Rot. Bonds5

About ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate

ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate (PubChem CID 14265727) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate
PubChem CID14265727
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(C)cc1C)=C1NCCN1
InChIInChI=1S/C17H22N2O3/c1-4-22-15(20)10-14(17-18-7-8-19-17)16(21)13-6-5-11(2)9-12(13)3/h5-6,9,18-19H,4,7-8,10H2,1-3H3
InChIKeyOAPSYFKLBQEEBX-UHFFFAOYSA-N
XLogP1.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.84
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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Related Compounds

Ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate
CID 14265726
1-(2,4-Dimethylphenyl)-2-imidazolidin-2-ylideneethanone
CID 14265709
Ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate
CID 12026076
Ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate
CID 12026077
Ethyl 4-(4-imidazolidin-2-ylphenyl)-4-oxobutanoate
CID 21526592
2,4-Dimethylbenzoate;1,1-dimethylimidazolidin-1-ium
CID 172771931
[2-Oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212501
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 8328178
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 8328180
[2-Oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128584
ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate
CID 10358275
Ethyl 8-(4-methylbenzoyl)-5-oxo-1,2,3,5-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate
CID 102534386

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate?
The IUPAC name of ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate (CID 14265727) is ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate is CCOC(=O)CC(C(=O)c1ccc(C)cc1C)=C1NCCN1.
What is the InChIKey of ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate?
The InChIKey is OAPSYFKLBQEEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-22-15(20)10-14(17-18-7-8-19-17)16(21)13-6-5-11(2)9-12(13)3/h5-6,9,18-19H,4,7-8,10H2,1-3H3.
What are the key properties of ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate?
ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate has a molecular weight of 302.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate is sourced from PubChem (CID 14265727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).