3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one

C19H21FN2O3 — CID 56805364

IUPAC3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCCOc1ccc(NC2CCN(c3ccccc3F)C2=O)cc1CO
InChIInChI=1S/C19H21FN2O3/c1-2-25-18-8-7-14(11-13(18)12-23)21-16-9-10-22(19(16)24)17-6-4-3-5-15(17)20/h3-8,11,16,21,23H,2,9-10,12H2,1H3
InChIKeyCEERGOPNJXYAPC-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.93
Rot. Bonds6

About 3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one

3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one (PubChem CID 56805364) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one
PubChem CID56805364
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCCOc1ccc(NC2CCN(c3ccccc3F)C2=O)cc1CO
InChIInChI=1S/C19H21FN2O3/c1-2-25-18-8-7-14(11-13(18)12-23)21-16-9-10-22(19(16)24)17-6-4-3-5-15(17)20/h3-8,11,16,21,23H,2,9-10,12H2,1H3
InChIKeyCEERGOPNJXYAPC-UHFFFAOYSA-N
XLogP2.93
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one (CID 56805364) is 3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one is CCOc1ccc(NC2CCN(c3ccccc3F)C2=O)cc1CO.
What is the InChIKey of 3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The InChIKey is CEERGOPNJXYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-2-25-18-8-7-14(11-13(18)12-23)21-16-9-10-22(19(16)24)17-6-4-3-5-15(17)20/h3-8,11,16,21,23H,2,9-10,12H2,1H3.
What are the key properties of 3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one?
3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one has a molecular weight of 344.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 56805364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).