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

C21H21N3O3 — CID 15035966

IUPACmethyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CCCN(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-27-20(25)12-7-16-3-8-18(9-4-16)23-13-2-14-24(21(23)26)19-10-5-17(15-22)6-11-19/h3-6,8-11H,2,7,12-14H2,1H3
InChIKeyJMBKDBOJXOIYAQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.50
Rot. Bonds5

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

methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate (PubChem CID 15035966) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate
PubChem CID15035966
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CCCN(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-27-20(25)12-7-16-3-8-18(9-4-16)23-13-2-14-24(21(23)26)19-10-5-17(15-22)6-11-19/h3-6,8-11H,2,7,12-14H2,1H3
InChIKeyJMBKDBOJXOIYAQ-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate (CID 15035966) is methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate is COC(=O)CCc1ccc(N2CCCN(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate?
The InChIKey is JMBKDBOJXOIYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-20(25)12-7-16-3-8-18(9-4-16)23-13-2-14-24(21(23)26)19-10-5-17(15-22)6-11-19/h3-6,8-11H,2,7,12-14H2,1H3.
What are the key properties of methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate?
methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate has a molecular weight of 363.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-cyanophenyl)-2-oxo-1,3-diazinan-1-yl]phenyl]propanoate is sourced from PubChem (CID 15035966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).