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

C35H54N2O4 — CID 161228896

IUPAC(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol
SMILESC[C@]1(CO)CCCN(Cc2ccccc2)C1.C[C@]1(COCCOC2CCCCO2)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H33NO3.C14H21NO/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(12-16)8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,8-9,20H,5-7,10-18H2,1H3;2-4,6-7,16H,5,8-12H2,1H3/t20?,21-;14-/m00/s1
InChIKeyUYMIPOVLFJSOCS-XABVCAHESA-N
MW566.83 g/mol
LogP6.13
Rot. Bonds11

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

(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol (PubChem CID 161228896) has the molecular formula C35H54N2O4 and a molecular weight of 566.83 g/mol. Its IUPAC name is (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol
PubChem CID161228896
Molecular FormulaC35H54N2O4
Molecular Weight566.83 g/mol
Exact Mass566.41
IUPAC Name(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol
SMILESC[C@]1(CO)CCCN(Cc2ccccc2)C1.C[C@]1(COCCOC2CCCCO2)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H33NO3.C14H21NO/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(12-16)8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,8-9,20H,5-7,10-18H2,1H3;2-4,6-7,16H,5,8-12H2,1H3/t20?,21-;14-/m00/s1
InChIKeyUYMIPOVLFJSOCS-XABVCAHESA-N
XLogP6.13
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;(3S)-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine
CID 162033300
[(3R)-3-methyl-1-[2-[(2S)-oxan-2-yl]oxyethyl]pyrrolidin-3-yl]methanol
CID 124863525
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
(3S)-1-benzyl-3-methylpiperidine-3-thiol
CID 97176105
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
[3-methyl-1-[(1-methylpyrrol-3-yl)methyl]piperidin-3-yl]methanol
CID 115882916
(3R)-1-benzyl-3-[methyl-[2-[(2R)-oxan-2-yl]oxyethyl]amino]pyrrolidin-2-one
CID 99838086
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
benzyl 4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 58495700
2-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethoxy]oxane
CID 168915283
1-benzyl-3-methylpiperidin-3-ol
CID 15283107

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol?
The IUPAC name of (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol (CID 161228896) is (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol.
What is the SMILES notation for (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol?
The canonical SMILES for (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol is C[C@]1(CO)CCCN(Cc2ccccc2)C1.C[C@]1(COCCOC2CCCCO2)CCCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol?
The InChIKey is UYMIPOVLFJSOCS-XABVCAHESA-N. The full InChI is InChI=1S/C21H33NO3.C14H21NO/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(12-16)8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,8-9,20H,5-7,10-18H2,1H3;2-4,6-7,16H,5,8-12H2,1H3/t20?,21-;14-/m00/s1.
What are the key properties of (3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol?
(3S)-1-benzyl-3-methyl-3-[2-(oxan-2-yloxy)ethoxymethyl]piperidine;[(3S)-1-benzyl-3-methylpiperidin-3-yl]methanol has a molecular weight of 566.83 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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)-1-benzyl-3-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 161228896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).