4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine

C27H31NOS — CID 10002055

IUPAC4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine
SMILESC(=C/c1cccs1)\CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31NOS/c1-3-9-24(10-4-1)27(25-11-5-2-6-12-25)29-21-17-23-15-19-28(20-16-23)18-7-13-26-14-8-22-30-26/h1-14,22-23,27H,15-21H2/b13-7+
InChIKeyBUYNJSNQNMUAMF-NTUHNPAUSA-N
MW417.62 g/mol
LogP6.67
Rot. Bonds9

About 4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine

4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine (PubChem CID 10002055) has the molecular formula C27H31NOS and a molecular weight of 417.62 g/mol. Its IUPAC name is 4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine.

Molecular Properties

Compound Name4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine
PubChem CID10002055
Molecular FormulaC27H31NOS
Molecular Weight417.62 g/mol
Exact Mass417.21
IUPAC Name4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine
SMILESC(=C/c1cccs1)\CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31NOS/c1-3-9-24(10-4-1)27(25-11-5-2-6-12-25)29-21-17-23-15-19-28(20-16-23)18-7-13-26-14-8-22-30-26/h1-14,22-23,27H,15-21H2/b13-7+
InChIKeyBUYNJSNQNMUAMF-NTUHNPAUSA-N
XLogP6.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine?
The IUPAC name of 4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine (CID 10002055) is 4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine.
What is the SMILES notation for 4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine?
The canonical SMILES for 4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine is C(=C/c1cccs1)\CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine?
The InChIKey is BUYNJSNQNMUAMF-NTUHNPAUSA-N. The full InChI is InChI=1S/C27H31NOS/c1-3-9-24(10-4-1)27(25-11-5-2-6-12-25)29-21-17-23-15-19-28(20-16-23)18-7-13-26-14-8-22-30-26/h1-14,22-23,27H,15-21H2/b13-7+.
What are the key properties of 4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine?
4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine has a molecular weight of 417.62 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzhydryloxyethyl)-1-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine is sourced from PubChem (CID 10002055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).