methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate

C21H21N3O3 — CID 22098569

IUPACmethyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CCN(c3ccc(C#N)cc3C)C2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-15-13-17(14-22)5-9-19(15)24-12-11-23(21(24)26)18-7-3-16(4-8-18)6-10-20(25)27-2/h3-5,7-9,13H,6,10-12H2,1-2H3
InChIKeyIJGLXHXHOULJBJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.42
Rot. Bonds5

About methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate

methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate (PubChem CID 22098569) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
PubChem CID22098569
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CCN(c3ccc(C#N)cc3C)C2=O)cc1
InChIInChI=1S/C21H21N3O3/c1-15-13-17(14-22)5-9-19(15)24-12-11-23(21(24)26)18-7-3-16(4-8-18)6-10-20(25)27-2/h3-5,7-9,13H,6,10-12H2,1-2H3
InChIKeyIJGLXHXHOULJBJ-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate (CID 22098569) is methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate is COC(=O)CCc1ccc(N2CCN(c3ccc(C#N)cc3C)C2=O)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
The InChIKey is IJGLXHXHOULJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15-13-17(14-22)5-9-19(15)24-12-11-23(21(24)26)18-7-3-16(4-8-18)6-10-20(25)27-2/h3-5,7-9,13H,6,10-12H2,1-2H3.
What are the key properties of methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate has a molecular weight of 363.42 g/mol, XLogP of 3.42, 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-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate is sourced from PubChem (CID 22098569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).