1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine

C36H46N2O2 — CID 24967267

IUPAC1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine
SMILESC=CC(c1ccccc1)C(c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C36H46N2O2/c1-2-35(30-12-6-3-7-13-30)36(31-14-18-33(19-15-31)39-28-26-37-22-8-4-9-23-37)32-16-20-34(21-17-32)40-29-27-38-24-10-5-11-25-38/h2-3,6-7,12-21,35-36H,1,4-5,8-11,22-29H2
InChIKeyCOWLQVWLHRCXLJ-UHFFFAOYSA-N
MW538.78 g/mol
LogP7.52
Rot. Bonds13

About 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine

1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine (PubChem CID 24967267) has the molecular formula C36H46N2O2 and a molecular weight of 538.78 g/mol. Its IUPAC name is 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine
PubChem CID24967267
Molecular FormulaC36H46N2O2
Molecular Weight538.78 g/mol
Exact Mass538.36
IUPAC Name1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine
SMILESC=CC(c1ccccc1)C(c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C36H46N2O2/c1-2-35(30-12-6-3-7-13-30)36(31-14-18-33(19-15-31)39-28-26-37-22-8-4-9-23-37)32-16-20-34(21-17-32)40-29-27-38-24-10-5-11-25-38/h2-3,6-7,12-21,35-36H,1,4-5,8-11,22-29H2
InChIKeyCOWLQVWLHRCXLJ-UHFFFAOYSA-N
XLogP7.52
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[phenyl-[phenyl-[4-(2-piperidin-1-ylethoxy)phenoxy]methoxy]methoxy]phenoxy]ethyl]piperidine
CID 21253259
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[3-[4-(1-phenoxybut-3-enyl)phenoxy]propyl]piperidine
CID 69241480
2-[4-[1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenoxy]-N,N-diethylethanamine
CID 24967269
1-[2-[4-(3-methyl-1-phenylbutan-2-yl)phenoxy]ethyl]piperidine
CID 173305671
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[2-(3-ethenylphenoxy)ethyl]pyrrolidine
CID 176891275
(2S)-2-amino-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 66515465
CID 161147503
CID 161147503
(1S)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-ol
CID 78933445

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine (CID 24967267) is 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine is C=CC(c1ccccc1)C(c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine?
The InChIKey is COWLQVWLHRCXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O2/c1-2-35(30-12-6-3-7-13-30)36(31-14-18-33(19-15-31)39-28-26-37-22-8-4-9-23-37)32-16-20-34(21-17-32)40-29-27-38-24-10-5-11-25-38/h2-3,6-7,12-21,35-36H,1,4-5,8-11,22-29H2.
What are the key properties of 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine?
1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine has a molecular weight of 538.78 g/mol, XLogP of 7.52, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]but-3-enyl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 24967267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).