(2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine

C33H43NO3 — CID 101274521

IUPAC(2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine
SMILESCC[C@@]1(COCc2ccccc2)CCC[C@](CC)(COCc2ccccc2)N1OC(C)c1ccccc1
InChIInChI=1S/C33H43NO3/c1-4-32(26-35-24-29-16-9-6-10-17-29)22-15-23-33(5-2,27-36-25-30-18-11-7-12-19-30)34(32)37-28(3)31-20-13-8-14-21-31/h6-14,16-21,28H,4-5,15,22-27H2,1-3H3/t28?,32-,33+
InChIKeyCMQMVAWDNQUQGW-LSJGRHKYSA-N
MW501.71 g/mol
LogP7.90
Rot. Bonds13

About (2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine

(2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine (PubChem CID 101274521) has the molecular formula C33H43NO3 and a molecular weight of 501.71 g/mol. Its IUPAC name is (2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine
PubChem CID101274521
Molecular FormulaC33H43NO3
Molecular Weight501.71 g/mol
Exact Mass501.32
IUPAC Name(2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine
SMILESCC[C@@]1(COCc2ccccc2)CCC[C@](CC)(COCc2ccccc2)N1OC(C)c1ccccc1
InChIInChI=1S/C33H43NO3/c1-4-32(26-35-24-29-16-9-6-10-17-29)22-15-23-33(5-2,27-36-25-30-18-11-7-12-19-30)34(32)37-28(3)31-20-13-8-14-21-31/h6-14,16-21,28H,4-5,15,22-27H2,1-3H3/t28?,32-,33+
InChIKeyCMQMVAWDNQUQGW-LSJGRHKYSA-N
XLogP7.90
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,6,6-tetraethyl-1-(1-phenylethoxy)piperidin-4-one
CID 71374560
2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-amine
CID 21361325
N-[[1-(phenylmethoxymethyl)cyclobutyl]methyl]propan-2-amine
CID 102940549
1-[1-[4-[[3,5-bis[[4-[1-(2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]ethoxy]-2,2,6,6-tetramethylpiperidine
CID 101371646
[1-methyl-2-(phenylmethoxymethyl)pyrrolidin-2-yl]methanamine
CID 166137239
1-cyclohexyl-3-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]urea
CID 22992800
N-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]formamide
CID 22992797
2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-amine
CID 69411966
dimethyl (2R,6R)-2,6-dimethyl-1-(1-phenylethoxy)piperidine-2,6-dicarboxylate
CID 101274504
2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
CID 58982491
2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)-3,3-bis(prop-2-enoxy)piperidine
CID 69490477
N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]propan-1-amine
CID 102940561

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine?
The IUPAC name of (2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine (CID 101274521) is (2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine is CC[C@@]1(COCc2ccccc2)CCC[C@](CC)(COCc2ccccc2)N1OC(C)c1ccccc1.
What is the InChIKey of (2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine?
The InChIKey is CMQMVAWDNQUQGW-LSJGRHKYSA-N. The full InChI is InChI=1S/C33H43NO3/c1-4-32(26-35-24-29-16-9-6-10-17-29)22-15-23-33(5-2,27-36-25-30-18-11-7-12-19-30)34(32)37-28(3)31-20-13-8-14-21-31/h6-14,16-21,28H,4-5,15,22-27H2,1-3H3/t28?,32-,33+.
What are the key properties of (2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine?
(2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine has a molecular weight of 501.71 g/mol, XLogP of 7.90, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-diethyl-1-(1-phenylethoxy)-2,6-bis(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 101274521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).