1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione

C14H27N3O3S — CID 70953146

IUPAC1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione
SMILESCCOCCNCCCSC1CC(=O)N(CCCN)C1=O
InChIInChI=1S/C14H27N3O3S/c1-2-20-9-7-16-6-4-10-21-12-11-13(18)17(14(12)19)8-3-5-15/h12,16H,2-11,15H2,1H3
InChIKeyHCVAPDOOSQTGTD-UHFFFAOYSA-N
MW317.46 g/mol
LogP0.21
Rot. Bonds12

About 1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione

1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione (PubChem CID 70953146) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione
PubChem CID70953146
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione
SMILESCCOCCNCCCSC1CC(=O)N(CCCN)C1=O
InChIInChI=1S/C14H27N3O3S/c1-2-20-9-7-16-6-4-10-21-12-11-13(18)17(14(12)19)8-3-5-15/h12,16H,2-11,15H2,1H3
InChIKeyHCVAPDOOSQTGTD-UHFFFAOYSA-N
XLogP0.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione (CID 70953146) is 1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione is CCOCCNCCCSC1CC(=O)N(CCCN)C1=O.
What is the InChIKey of 1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione?
The InChIKey is HCVAPDOOSQTGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-2-20-9-7-16-6-4-10-21-12-11-13(18)17(14(12)19)8-3-5-15/h12,16H,2-11,15H2,1H3.
What are the key properties of 1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione?
1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione has a molecular weight of 317.46 g/mol, XLogP of 0.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[3-(2-ethoxyethylamino)propylsulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 70953146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).