ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate

C21H22N2O3 — CID 12026076

IUPACethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccccc1)=C1NCCN1
InChIInChI=1S/C21H22N2O3/c1-2-26-21(25)17-11-7-6-10-16(17)14-18(20-22-12-13-23-20)19(24)15-8-4-3-5-9-15/h3-11,22-23H,2,12-14H2,1H3
InChIKeyOACADLUIHMPBDU-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.69
Rot. Bonds6

About ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate

ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate (PubChem CID 12026076) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate
PubChem CID12026076
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccccc1)=C1NCCN1
InChIInChI=1S/C21H22N2O3/c1-2-26-21(25)17-11-7-6-10-16(17)14-18(20-22-12-13-23-20)19(24)15-8-4-3-5-9-15/h3-11,22-23H,2,12-14H2,1H3
InChIKeyOACADLUIHMPBDU-UHFFFAOYSA-N
XLogP2.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.69
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-(7-oxo-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-8-yl)benzoate
CID 44308083
2-(Dimethylamino)ethyl 2-(2-phenylethyl)benzoate--hydrogen chloride (1/1)
CID 26542
Benzoic acid, o-phenethyl-, 3-(dimethylamino)propyl ester, hydrochloride
CID 26544
Ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate
CID 14265726
Ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate
CID 14265727
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-(4-methylphenyl)-3-oxopropyl]benzoate
CID 12026077
Ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate
CID 12026078
Ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate
CID 101175654
Ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate
CID 101175655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate?
The IUPAC name of ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate (CID 12026076) is ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate.
What is the SMILES notation for ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate?
The canonical SMILES for ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate is CCOC(=O)c1ccccc1CC(C(=O)c1ccccc1)=C1NCCN1.
What is the InChIKey of ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate?
The InChIKey is OACADLUIHMPBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-26-21(25)17-11-7-6-10-16(17)14-18(20-22-12-13-23-20)19(24)15-8-4-3-5-9-15/h3-11,22-23H,2,12-14H2,1H3.
What are the key properties of ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate?
ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate has a molecular weight of 350.42 g/mol, XLogP of 2.69, 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-oxo-3-phenylpropyl)benzoate is sourced from PubChem (CID 12026076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).