2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine

C24H33NO2 — CID 22067749

IUPAC2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine
SMILESCOc1cccc(CCCCC2(COc3ccccc3)CCCCN2C)c1
InChIInChI=1S/C24H33NO2/c1-25-18-9-8-17-24(25,20-27-22-13-4-3-5-14-22)16-7-6-11-21-12-10-15-23(19-21)26-2/h3-5,10,12-15,19H,6-9,11,16-18,20H2,1-2H3
InChIKeyCTDDJGSEDFBOQU-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.34
Rot. Bonds9

About 2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine

2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine (PubChem CID 22067749) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine
PubChem CID22067749
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine
SMILESCOc1cccc(CCCCC2(COc3ccccc3)CCCCN2C)c1
InChIInChI=1S/C24H33NO2/c1-25-18-9-8-17-24(25,20-27-22-13-4-3-5-14-22)16-7-6-11-21-12-10-15-23(19-21)26-2/h3-5,10,12-15,19H,6-9,11,16-18,20H2,1-2H3
InChIKeyCTDDJGSEDFBOQU-UHFFFAOYSA-N
XLogP5.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.34
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine?
The IUPAC name of 2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine (CID 22067749) is 2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine?
The canonical SMILES for 2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine is COc1cccc(CCCCC2(COc3ccccc3)CCCCN2C)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine?
The InChIKey is CTDDJGSEDFBOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2/c1-25-18-9-8-17-24(25,20-27-22-13-4-3-5-14-22)16-7-6-11-21-12-10-15-23(19-21)26-2/h3-5,10,12-15,19H,6-9,11,16-18,20H2,1-2H3.
What are the key properties of 2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine?
2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine has a molecular weight of 367.53 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)butyl]-1-methyl-2-(phenoxymethyl)piperidine is sourced from PubChem (CID 22067749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).