methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride

C20H20ClN3O3 — CID 22098389

IUPACmethyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1ccc(N2CCN(c3ccc(C#N)cc3)C2=O)cc1.Cl
InChIInChI=1S/C20H19N3O3.ClH/c1-26-19(24)11-6-15-2-7-17(8-3-15)22-12-13-23(20(22)25)18-9-4-16(14-21)5-10-18;/h2-5,7-10H,6,11-13H2,1H3;1H
InChIKeyDSXVQZGHAIQKNT-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.53
Rot. Bonds5

About methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride

methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride (PubChem CID 22098389) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
PubChem CID22098389
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Namemethyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1ccc(N2CCN(c3ccc(C#N)cc3)C2=O)cc1.Cl
InChIInChI=1S/C20H19N3O3.ClH/c1-26-19(24)11-6-15-2-7-17(8-3-15)22-12-13-23(20(22)25)18-9-4-16(14-21)5-10-18;/h2-5,7-10H,6,11-13H2,1H3;1H
InChIKeyDSXVQZGHAIQKNT-UHFFFAOYSA-N
XLogP3.53
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.53
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-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride (CID 22098389) is methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride is COC(=O)CCc1ccc(N2CCN(c3ccc(C#N)cc3)C2=O)cc1.Cl.
What is the InChIKey of methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride?
The InChIKey is DSXVQZGHAIQKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3.ClH/c1-26-19(24)11-6-15-2-7-17(8-3-15)22-12-13-23(20(22)25)18-9-4-16(14-21)5-10-18;/h2-5,7-10H,6,11-13H2,1H3;1H.
What are the key properties of methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride?
methyl 3-[4-[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride has a molecular weight of 385.85 g/mol, XLogP of 3.53, 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-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 22098389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).