3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one

C21H25FN2O2 — CID 24816857

IUPAC3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(NC2CCCN(C(=O)CCc3ccccc3F)C2)cc1
InChIInChI=1S/C21H25FN2O2/c1-26-19-11-9-17(10-12-19)23-18-6-4-14-24(15-18)21(25)13-8-16-5-2-3-7-20(16)22/h2-3,5,7,9-12,18,23H,4,6,8,13-15H2,1H3
InChIKeyXJWMFMOMVWIXEC-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.87
Rot. Bonds6

About 3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one

3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one (PubChem CID 24816857) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
PubChem CID24816857
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(NC2CCCN(C(=O)CCc3ccccc3F)C2)cc1
InChIInChI=1S/C21H25FN2O2/c1-26-19-11-9-17(10-12-19)23-18-6-4-14-24(15-18)21(25)13-8-16-5-2-3-7-20(16)22/h2-3,5,7,9-12,18,23H,4,6,8,13-15H2,1H3
InChIKeyXJWMFMOMVWIXEC-UHFFFAOYSA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one (CID 24816857) is 3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one is COc1ccc(NC2CCCN(C(=O)CCc3ccccc3F)C2)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
The InChIKey is XJWMFMOMVWIXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-26-19-11-9-17(10-12-19)23-18-6-4-14-24(15-18)21(25)13-8-16-5-2-3-7-20(16)22/h2-3,5,7,9-12,18,23H,4,6,8,13-15H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one has a molecular weight of 356.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[3-(4-methoxyanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24816857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).