3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride

C15H21ClN2O3S — CID 2872840

IUPAC3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride
SMILESCCCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.Cl
InChIInChI=1S/C15H20N2O3S.ClH/c1-2-8-20-12-5-3-11(4-6-12)17-14(18)10-13(15(17)19)21-9-7-16;/h3-6,13H,2,7-10,16H2,1H3;1H
InChIKeyVPWCKEDQOHIJSU-UHFFFAOYSA-N
MW344.86 g/mol
LogP2.22
Rot. Bonds7

About 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride

3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride (PubChem CID 2872840) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride
PubChem CID2872840
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride
SMILESCCCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.Cl
InChIInChI=1S/C15H20N2O3S.ClH/c1-2-8-20-12-5-3-11(4-6-12)17-14(18)10-13(15(17)19)21-9-7-16;/h3-6,13H,2,7-10,16H2,1H3;1H
InChIKeyVPWCKEDQOHIJSU-UHFFFAOYSA-N
XLogP2.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride (CID 2872840) is 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride is CCCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.Cl.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride?
The InChIKey is VPWCKEDQOHIJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S.ClH/c1-2-8-20-12-5-3-11(4-6-12)17-14(18)10-13(15(17)19)21-9-7-16;/h3-6,13H,2,7-10,16H2,1H3;1H.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride?
3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride has a molecular weight of 344.86 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydrochloride is sourced from PubChem (CID 2872840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).