4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one

C19H29NO2 — CID 171351487

IUPAC4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCOCCCCc1ccccc1)N1CCCCC1
InChIInChI=1S/C19H29NO2/c21-19(20-14-6-2-7-15-20)13-9-17-22-16-8-5-12-18-10-3-1-4-11-18/h1,3-4,10-11H,2,5-9,12-17H2
InChIKeyYHFJMXGGZXJBHH-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.82
Rot. Bonds9

About 4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one

4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one (PubChem CID 171351487) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one
PubChem CID171351487
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one
SMILESO=C(CCCOCCCCc1ccccc1)N1CCCCC1
InChIInChI=1S/C19H29NO2/c21-19(20-14-6-2-7-15-20)13-9-17-22-16-8-5-12-18-10-3-1-4-11-18/h1,3-4,10-11H,2,5-9,12-17H2
InChIKeyYHFJMXGGZXJBHH-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one (CID 171351487) is 4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one is O=C(CCCOCCCCc1ccccc1)N1CCCCC1.
What is the InChIKey of 4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one?
The InChIKey is YHFJMXGGZXJBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c21-19(20-14-6-2-7-15-20)13-9-17-22-16-8-5-12-18-10-3-1-4-11-18/h1,3-4,10-11H,2,5-9,12-17H2.
What are the key properties of 4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one?
4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one has a molecular weight of 303.45 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbutoxy)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 171351487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).