5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one

C21H26FN3O2 — CID 45249931

IUPAC5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one
SMILESO=C1CCC(CCNCCOc2ccc(F)cc2)N1CCc1ccncc1
InChIInChI=1S/C21H26FN3O2/c22-18-1-4-20(5-2-18)27-16-14-24-13-9-19-3-6-21(26)25(19)15-10-17-7-11-23-12-8-17/h1-2,4-5,7-8,11-12,19,24H,3,6,9-10,13-16H2
InChIKeyAEOWTLJZISZCCB-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.81
Rot. Bonds10

About 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one

5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one (PubChem CID 45249931) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one
PubChem CID45249931
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one
SMILESO=C1CCC(CCNCCOc2ccc(F)cc2)N1CCc1ccncc1
InChIInChI=1S/C21H26FN3O2/c22-18-1-4-20(5-2-18)27-16-14-24-13-9-19-3-6-21(26)25(19)15-10-17-7-11-23-12-8-17/h1-2,4-5,7-8,11-12,19,24H,3,6,9-10,13-16H2
InChIKeyAEOWTLJZISZCCB-UHFFFAOYSA-N
XLogP2.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one?
The IUPAC name of 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one (CID 45249931) is 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one?
The canonical SMILES for 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one is O=C1CCC(CCNCCOc2ccc(F)cc2)N1CCc1ccncc1.
What is the InChIKey of 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one?
The InChIKey is AEOWTLJZISZCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-18-1-4-20(5-2-18)27-16-14-24-13-9-19-3-6-21(26)25(19)15-10-17-7-11-23-12-8-17/h1-2,4-5,7-8,11-12,19,24H,3,6,9-10,13-16H2.
What are the key properties of 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one?
5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one has a molecular weight of 371.46 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one is sourced from PubChem (CID 45249931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).