(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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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).