(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine

C35H60N2O6 — CID 162033300

IUPAC(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine
SMILESC[C@]1(COCCOC2CCCCO2)CCCN(Cc2ccccc2)C1.C[C@]1(COCCOC2CCCCO2)CCCNC1
InChIInChI=1S/C21H33NO3.C14H27NO3/c1-21(18-23-14-15-25-20-10-5-6-13-24-20)11-7-12-22(17-21)16-19-8-3-2-4-9-19;1-14(6-4-7-15-11-14)12-16-9-10-18-13-5-2-3-8-17-13/h2-4,8-9,20H,5-7,10-18H2,1H3;13,15H,2-12H2,1H3/t20?,21-;13?,14-/m00/s1
InChIKeyYWHYIDLPPKTFFY-YCZVYQBISA-N
MW604.87 g/mol
LogP5.78
Rot. Bonds14

About (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine

(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine (PubChem CID 162033300) has the molecular formula C35H60N2O6 and a molecular weight of 604.87 g/mol. Its IUPAC name is (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine.

Molecular Properties

Compound Name(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine
PubChem CID162033300
Molecular FormulaC35H60N2O6
Molecular Weight604.87 g/mol
Exact Mass604.45
IUPAC Name(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine
SMILESC[C@]1(COCCOC2CCCCO2)CCCN(Cc2ccccc2)C1.C[C@]1(COCCOC2CCCCO2)CCCNC1
InChIInChI=1S/C21H33NO3.C14H27NO3/c1-21(18-23-14-15-25-20-10-5-6-13-24-20)11-7-12-22(17-21)16-19-8-3-2-4-9-19;1-14(6-4-7-15-11-14)12-16-9-10-18-13-5-2-3-8-17-13/h2-4,8-9,20H,5-7,10-18H2,1H3;13,15H,2-12H2,1H3/t20?,21-;13?,14-/m00/s1
InChIKeyYWHYIDLPPKTFFY-YCZVYQBISA-N
XLogP5.78
TPSA70.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine?
The IUPAC name of (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine (CID 162033300) is (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine.
What is the SMILES notation for (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine?
The canonical SMILES for (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine is C[C@]1(COCCOC2CCCCO2)CCCN(Cc2ccccc2)C1.C[C@]1(COCCOC2CCCCO2)CCCNC1.
What is the InChIKey of (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine?
The InChIKey is YWHYIDLPPKTFFY-YCZVYQBISA-N. The full InChI is InChI=1S/C21H33NO3.C14H27NO3/c1-21(18-23-14-15-25-20-10-5-6-13-24-20)11-7-12-22(17-21)16-19-8-3-2-4-9-19;1-14(6-4-7-15-11-14)12-16-9-10-18-13-5-2-3-8-17-13/h2-4,8-9,20H,5-7,10-18H2,1H3;13,15H,2-12H2,1H3/t20?,21-;13?,14-/m00/s1.
What are the key properties of (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine?
(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine has a molecular weight of 604.87 g/mol, XLogP of 5.78, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine is sourced from PubChem (CID 162033300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).