2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide

C22H28N2O2 — CID 45107633

IUPAC2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
SMILES[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2CCN(CC(O)c3ccccc3)CC2)c([2H])c1[2H]
InChIInChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3/i1D3,2D2,4D,7D,8D,11D,12D
InChIKeyJEFVHLMGRUJLET-IVXKECHKSA-N
MW362.54 g/mol
LogP3.63
Rot. Bonds7

About 2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide

2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide (PubChem CID 45107633) has the molecular formula C22H28N2O2 and a molecular weight of 362.54 g/mol. Its IUPAC name is 2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide.

Molecular Properties

Compound Name2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
PubChem CID45107633
Molecular FormulaC22H28N2O2
Molecular Weight362.54 g/mol
Exact Mass362.28
IUPAC Name2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
SMILES[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2CCN(CC(O)c3ccccc3)CC2)c([2H])c1[2H]
InChIInChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3/i1D3,2D2,4D,7D,8D,11D,12D
InChIKeyJEFVHLMGRUJLET-IVXKECHKSA-N
XLogP3.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 89108270
2,2,3,3,3-pentadeuterio-N-[1-(2,2-dideuterio-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 59152705
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
2-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 86895161
1-phenyl-2-(4-propylpiperidin-1-yl)ethanol
CID 62206996
1-[(2R)-2-hydroxy-2-phenylethyl]piperidine-4-carboxamide
CID 718707
3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 44621110
methyl 1-(2-hydroxy-2-phenylethyl)piperidine-4-carboxylate
CID 60632376
2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethanol
CID 54592604
1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate
CID 159676852
(4-chlorophenyl)-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methanone
CID 110902032

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
The IUPAC name of 2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide (CID 45107633) is 2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide.
What is the SMILES notation for 2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
The canonical SMILES for 2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide is [2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2CCN(CC(O)c3ccccc3)CC2)c([2H])c1[2H].
What is the InChIKey of 2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
The InChIKey is JEFVHLMGRUJLET-IVXKECHKSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3/i1D3,2D2,4D,7D,8D,11D,12D.
What are the key properties of 2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide has a molecular weight of 362.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide is sourced from PubChem (CID 45107633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).