1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one

C25H32FN3O2 — CID 45230405

IUPAC1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CCC(CCNCCOc2ccc(F)cc2)N1C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H32FN3O2/c26-21-6-9-24(10-7-21)31-17-15-27-14-12-22-8-11-25(30)29(22)23-13-16-28(19-23)18-20-4-2-1-3-5-20/h1-7,9-10,22-23,27H,8,11-19H2
InChIKeySRRODPDCOZNMTK-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.45
Rot. Bonds10

About 1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one

1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one (PubChem CID 45230405) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one
PubChem CID45230405
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CCC(CCNCCOc2ccc(F)cc2)N1C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H32FN3O2/c26-21-6-9-24(10-7-21)31-17-15-27-14-12-22-8-11-25(30)29(22)23-13-16-28(19-23)18-20-4-2-1-3-5-20/h1-7,9-10,22-23,27H,8,11-19H2
InChIKeySRRODPDCOZNMTK-UHFFFAOYSA-N
XLogP3.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.45
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 1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one (CID 45230405) is 1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one is O=C1CCC(CCNCCOc2ccc(F)cc2)N1C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one?
The InChIKey is SRRODPDCOZNMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c26-21-6-9-24(10-7-21)31-17-15-27-14-12-22-8-11-25(30)29(22)23-13-16-28(19-23)18-20-4-2-1-3-5-20/h1-7,9-10,22-23,27H,8,11-19H2.
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one?
1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one has a molecular weight of 425.55 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45230405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).