methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate

C21H21N3O3 — CID 67628443

IUPACmethyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(c2ccc(C#N)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-27-20(25)12-11-19-13-14-23(17-9-7-16(15-22)8-10-17)21(26)24(19)18-5-3-2-4-6-18/h2-10,19H,11-14H2,1H3
InChIKeyREDYSTACDFPKGB-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.72
Rot. Bonds5

About methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate

methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate (PubChem CID 67628443) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate
PubChem CID67628443
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(c2ccc(C#N)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-27-20(25)12-11-19-13-14-23(17-9-7-16(15-22)8-10-17)21(26)24(19)18-5-3-2-4-6-18/h2-10,19H,11-14H2,1H3
InChIKeyREDYSTACDFPKGB-UHFFFAOYSA-N
XLogP3.72
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate?
The IUPAC name of methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate (CID 67628443) is methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate is COC(=O)CCC1CCN(c2ccc(C#N)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate?
The InChIKey is REDYSTACDFPKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-20(25)12-11-19-13-14-23(17-9-7-16(15-22)8-10-17)21(26)24(19)18-5-3-2-4-6-18/h2-10,19H,11-14H2,1H3.
What are the key properties of methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate?
methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate has a molecular weight of 363.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate is sourced from PubChem (CID 67628443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).