1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine

C22H31NOS — CID 54172933

IUPAC1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine
SMILESc1ccc(CCCC(OCCCN2CCCCC2)c2cccs2)cc1
InChIInChI=1S/C22H31NOS/c1-3-10-20(11-4-1)12-7-13-21(22-14-8-19-25-22)24-18-9-17-23-15-5-2-6-16-23/h1,3-4,8,10-11,14,19,21H,2,5-7,9,12-13,15-18H2
InChIKeyOWHBBEJYXBIWKZ-UHFFFAOYSA-N
MW357.56 g/mol
LogP5.70
Rot. Bonds10

About 1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine

1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine (PubChem CID 54172933) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is 1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine.

Molecular Properties

Compound Name1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine
PubChem CID54172933
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC Name1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine
SMILESc1ccc(CCCC(OCCCN2CCCCC2)c2cccs2)cc1
InChIInChI=1S/C22H31NOS/c1-3-10-20(11-4-1)12-7-13-21(22-14-8-19-25-22)24-18-9-17-23-15-5-2-6-16-23/h1,3-4,8,10-11,14,19,21H,2,5-7,9,12-13,15-18H2
InChIKeyOWHBBEJYXBIWKZ-UHFFFAOYSA-N
XLogP5.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
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 1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine?
The IUPAC name of 1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine (CID 54172933) is 1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine.
What is the SMILES notation for 1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine?
The canonical SMILES for 1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine is c1ccc(CCCC(OCCCN2CCCCC2)c2cccs2)cc1.
What is the InChIKey of 1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine?
The InChIKey is OWHBBEJYXBIWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS/c1-3-10-20(11-4-1)12-7-13-21(22-14-8-19-25-22)24-18-9-17-23-15-5-2-6-16-23/h1,3-4,8,10-11,14,19,21H,2,5-7,9,12-13,15-18H2.
What are the key properties of 1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine?
1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine has a molecular weight of 357.56 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-phenyl-1-thiophen-2-ylbutoxy)propyl]piperidine is sourced from PubChem (CID 54172933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).