ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate

C22H24N2O3 — CID 12026078

IUPACethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccccc1)=C1NCCCN1
InChIInChI=1S/C22H24N2O3/c1-2-27-22(26)18-12-7-6-11-17(18)15-19(21-23-13-8-14-24-21)20(25)16-9-4-3-5-10-16/h3-7,9-12,23-24H,2,8,13-15H2,1H3
InChIKeyKPXIRAALJSDJSF-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.08
Rot. Bonds6

About ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate

ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate (PubChem CID 12026078) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate
PubChem CID12026078
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Nameethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccccc1)=C1NCCCN1
InChIInChI=1S/C22H24N2O3/c1-2-27-22(26)18-12-7-6-11-17(18)15-19(21-23-13-8-14-24-21)20(25)16-9-4-3-5-10-16/h3-7,9-12,23-24H,2,8,13-15H2,1H3
InChIKeyKPXIRAALJSDJSF-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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

Piperidin-3-ylmethyl 2-phenylbenzoate
CID 57390894
2-(Dimethylamino)ethyl 2-(2-phenylethyl)benzoate--hydrogen chloride (1/1)
CID 26542
Benzoic acid, o-phenethyl-, 3-(dimethylamino)propyl ester, hydrochloride
CID 26544
3-(2-Methylpiperidin-1-yl)propyl 2-benzoylbenzoate--hydrogen chloride (1/1)
CID 48915
Tert-butyl 2-(piperidin-4-yl)benzoate
CID 75481688
methyl (E)-4-(1,3-diazinan-2-ylidene)-5-oxo-5-phenylpent-2-enoate
CID 13696689
1,5,7-Triazabicyclo[4.4.0]dec-5-enyl 2-methylbenzoate
CID 177694206
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-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate
CID 12026077
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-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate?
The IUPAC name of ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate (CID 12026078) is ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate.
What is the SMILES notation for ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate?
The canonical SMILES for ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate is CCOC(=O)c1ccccc1CC(C(=O)c1ccccc1)=C1NCCCN1.
What is the InChIKey of ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate?
The InChIKey is KPXIRAALJSDJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-27-22(26)18-12-7-6-11-17(18)15-19(21-23-13-8-14-24-21)20(25)16-9-4-3-5-10-16/h3-7,9-12,23-24H,2,8,13-15H2,1H3.
What are the key properties of ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate?
ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate has a molecular weight of 364.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate is sourced from PubChem (CID 12026078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).