2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine

C29H35FN2O — CID 10837110

IUPAC2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine
SMILESFc1ccc(CCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C29H35FN2O/c30-28-15-13-24(14-16-28)17-20-32-19-7-8-25(23-32)22-31-18-21-33-29(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-6,9-16,25,29,31H,7-8,17-23H2
InChIKeyWPCCYICQOQQNOQ-UHFFFAOYSA-N
MW446.61 g/mol
LogP5.48
Rot. Bonds11

About 2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine

2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine (PubChem CID 10837110) has the molecular formula C29H35FN2O and a molecular weight of 446.61 g/mol. Its IUPAC name is 2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine
PubChem CID10837110
Molecular FormulaC29H35FN2O
Molecular Weight446.61 g/mol
Exact Mass446.27
IUPAC Name2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine
SMILESFc1ccc(CCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C29H35FN2O/c30-28-15-13-24(14-16-28)17-20-32-19-7-8-25(23-32)22-31-18-21-33-29(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-6,9-16,25,29,31H,7-8,17-23H2
InChIKeyWPCCYICQOQQNOQ-UHFFFAOYSA-N
XLogP5.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.48
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 2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine?
The IUPAC name of 2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine (CID 10837110) is 2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine?
The canonical SMILES for 2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine is Fc1ccc(CCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of 2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine?
The InChIKey is WPCCYICQOQQNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O/c30-28-15-13-24(14-16-28)17-20-32-19-7-8-25(23-32)22-31-18-21-33-29(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-6,9-16,25,29,31H,7-8,17-23H2.
What are the key properties of 2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine?
2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine has a molecular weight of 446.61 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 10837110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).