ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate

C22H24N2O3 — CID 12026077

IUPACethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccc(C)cc1)=C1NCCN1
InChIInChI=1S/C22H24N2O3/c1-3-27-22(26)18-7-5-4-6-17(18)14-19(21-23-12-13-24-21)20(25)16-10-8-15(2)9-11-16/h4-11,23-24H,3,12-14H2,1-2H3
InChIKeyQVMSYFUEBBQVAJ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate

ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate (PubChem CID 12026077) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate
PubChem CID12026077
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Nameethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccc(C)cc1)=C1NCCN1
InChIInChI=1S/C22H24N2O3/c1-3-27-22(26)18-7-5-4-6-17(18)14-19(21-23-12-13-24-21)20(25)16-10-8-15(2)9-11-16/h4-11,23-24H,3,12-14H2,1-2H3
InChIKeyQVMSYFUEBBQVAJ-UHFFFAOYSA-N
XLogP3.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-(7-oxo-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-8-yl)benzoate
CID 44308083
Methyl 4-[4-[2-(acetamidomethyl)-5-oxo-1,2-oxazol-4-yl]phenyl]benzoate
CID 44402678
Ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate
CID 14265727
2-(Ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate
CID 86967478
ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate
CID 10265997
2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate
CID 10664598
Ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate
CID 11417755
Ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate
CID 12026076
Ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate
CID 12026078
Ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate
CID 101175655
2-(3-Methylimidazolidin-1-yl)ethyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-6-carboxylate
CID 53806803
2-(3-Methylimidazolidin-1-yl)ethyl 4-(4-undecylcyclohexyl)benzoate
CID 58693190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate?
The IUPAC name of ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate (CID 12026077) is ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate.
What is the SMILES notation for ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate?
The canonical SMILES for ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate is CCOC(=O)c1ccccc1CC(C(=O)c1ccc(C)cc1)=C1NCCN1.
What is the InChIKey of ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate?
The InChIKey is QVMSYFUEBBQVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-27-22(26)18-7-5-4-6-17(18)14-19(21-23-12-13-24-21)20(25)16-10-8-15(2)9-11-16/h4-11,23-24H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate?
ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate has a molecular weight of 364.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate is sourced from PubChem (CID 12026077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).