1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine

C23H31FN2O — CID 123757398

IUPAC1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(C2CCN(c3ccc(OCC)cc3F)CC2)cc1
InChIInChI=1S/C23H31FN2O/c1-4-25-17(3)18-6-8-19(9-7-18)20-12-14-26(15-13-20)23-11-10-21(27-5-2)16-22(23)24/h6-11,16-17,20,25H,4-5,12-15H2,1-3H3
InChIKeyLSANGZZNIFQRMA-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.28
Rot. Bonds7

About 1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine

1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine (PubChem CID 123757398) has the molecular formula C23H31FN2O and a molecular weight of 370.51 g/mol. Its IUPAC name is 1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine
PubChem CID123757398
Molecular FormulaC23H31FN2O
Molecular Weight370.51 g/mol
Exact Mass370.24
IUPAC Name1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(C2CCN(c3ccc(OCC)cc3F)CC2)cc1
InChIInChI=1S/C23H31FN2O/c1-4-25-17(3)18-6-8-19(9-7-18)20-12-14-26(15-13-20)23-11-10-21(27-5-2)16-22(23)24/h6-11,16-17,20,25H,4-5,12-15H2,1-3H3
InChIKeyLSANGZZNIFQRMA-UHFFFAOYSA-N
XLogP5.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.28
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 1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine (CID 123757398) is 1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine is CCNC(C)c1ccc(C2CCN(c3ccc(OCC)cc3F)CC2)cc1.
What is the InChIKey of 1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine?
The InChIKey is LSANGZZNIFQRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O/c1-4-25-17(3)18-6-8-19(9-7-18)20-12-14-26(15-13-20)23-11-10-21(27-5-2)16-22(23)24/h6-11,16-17,20,25H,4-5,12-15H2,1-3H3.
What are the key properties of 1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine?
1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine has a molecular weight of 370.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-ethoxy-2-fluorophenyl)piperidin-4-yl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 123757398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).