1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one

C20H22ClFN2O2 — CID 11245857

IUPAC1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCNCc1ccc(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C20H22ClFN2O2/c21-17-12-15(13-23-9-11-24-10-3-6-20(24)25)7-8-19(17)26-14-16-4-1-2-5-18(16)22/h1-2,4-5,7-8,12,23H,3,6,9-11,13-14H2
InChIKeyOOWDPWKFAYKKHY-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.77
Rot. Bonds8

About 1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one

1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one (PubChem CID 11245857) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one
PubChem CID11245857
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCNCc1ccc(OCc2ccccc2F)c(Cl)c1
InChIInChI=1S/C20H22ClFN2O2/c21-17-12-15(13-23-9-11-24-10-3-6-20(24)25)7-8-19(17)26-14-16-4-1-2-5-18(16)22/h1-2,4-5,7-8,12,23H,3,6,9-11,13-14H2
InChIKeyOOWDPWKFAYKKHY-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one (CID 11245857) is 1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one is O=C1CCCN1CCNCc1ccc(OCc2ccccc2F)c(Cl)c1.
What is the InChIKey of 1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is OOWDPWKFAYKKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c21-17-12-15(13-23-9-11-24-10-3-6-20(24)25)7-8-19(17)26-14-16-4-1-2-5-18(16)22/h1-2,4-5,7-8,12,23H,3,6,9-11,13-14H2.
What are the key properties of 1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one?
1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 376.86 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 11245857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).