ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate

C23H26N2O3 — CID 101175655

IUPACethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccc(C)cc1)=C1NCCCN1
InChIInChI=1S/C23H26N2O3/c1-3-28-23(27)19-8-5-4-7-18(19)15-20(22-24-13-6-14-25-22)21(26)17-11-9-16(2)10-12-17/h4-5,7-12,24-25H,3,6,13-15H2,1-2H3
InChIKeyUDBLSHZVDYAEFR-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.39
Rot. Bonds6

About ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate

ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate (PubChem CID 101175655) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate
PubChem CID101175655
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nameethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccc(C)cc1)=C1NCCCN1
InChIInChI=1S/C23H26N2O3/c1-3-28-23(27)19-8-5-4-7-18(19)15-20(22-24-13-6-14-25-22)21(26)17-11-9-16(2)10-12-17/h4-5,7-12,24-25H,3,6,13-15H2,1-2H3
InChIKeyUDBLSHZVDYAEFR-UHFFFAOYSA-N
XLogP3.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.39
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
Benzoic acid, o-phenethyl-, 3-(dimethylamino)propyl ester, hydrochloride
CID 26544
2-(Ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate
CID 86967478
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-[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
Methyl 2-[4-[(3-butyl-1,4,5,6,7,8-hexahydroquinolin-4-yl)oxymethyl]phenyl]benzoate
CID 19595333
Propyl 4-[1-(dimethylamino)-4-oxo-5-(3-phenylpropyl)-3-pyridinyl]benzoate
CID 21320698
(2-Oxo-1,3-diazinan-5-yl) 6-ethenylnaphthalene-2-carboxylate
CID 58070693
ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate
CID 58870170
[(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate
CID 59674765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate?
The IUPAC name of ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate (CID 101175655) is ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate.
What is the SMILES notation for ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate?
The canonical SMILES for ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate is CCOC(=O)c1ccccc1CC(C(=O)c1ccc(C)cc1)=C1NCCCN1.
What is the InChIKey of ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate?
The InChIKey is UDBLSHZVDYAEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-28-23(27)19-8-5-4-7-18(19)15-20(22-24-13-6-14-25-22)21(26)17-11-9-16(2)10-12-17/h4-5,7-12,24-25H,3,6,13-15H2,1-2H3.
What are the key properties of ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate?
ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate has a molecular weight of 378.47 g/mol, XLogP of 3.39, 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-(4-methylphenyl)-3-oxopropyl]benzoate is sourced from PubChem (CID 101175655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).