2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone

C21H32N2O2 — CID 72867068

IUPAC2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CC2CCN(Cc3ccccc3)CC2)CC[C@]1(C)O
InChIInChI=1S/C21H32N2O2/c1-17-15-23(13-10-21(17,2)25)20(24)14-18-8-11-22(12-9-18)16-19-6-4-3-5-7-19/h3-7,17-18,25H,8-16H2,1-2H3/t17-,21+/m1/s1
InChIKeyOOWLSDWWFIHZDN-UTKZUKDTSA-N
MW344.50 g/mol
LogP2.91
Rot. Bonds4

About 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone

2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone (PubChem CID 72867068) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
PubChem CID72867068
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CC2CCN(Cc3ccccc3)CC2)CC[C@]1(C)O
InChIInChI=1S/C21H32N2O2/c1-17-15-23(13-10-21(17,2)25)20(24)14-18-8-11-22(12-9-18)16-19-6-4-3-5-7-19/h3-7,17-18,25H,8-16H2,1-2H3/t17-,21+/m1/s1
InChIKeyOOWLSDWWFIHZDN-UTKZUKDTSA-N
XLogP2.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-Benzyl-4-methyl-3-propylpiperidine-2,6-dione
CID 3708751
1-benzyl-N,N-diethyl-3-piperidinecarboxamide
CID 2838082
GT-12
CID 164934
1-(2-(1-Benzylpiperidin-4-yl)ethyl)piperidin-2-one
CID 10335000
N-benzyl-3-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-N-methylpropanamide
CID 24790742
N-[(1-benzylpiperidin-4-yl)methyl]-N-(cyclohexylmethyl)acetamide
CID 145982682
N-[(1-benzylpiperidin-4-yl)methyl]-N-pentylacetamide
CID 145992843
3-Piperidinecarboxamide, 1,1'-(1,4-phenylenebis(methylene))bis(N,N-diethyl-, dihydrobromide, (R*,R*)-(+-)-
CID 3072460
A-1 Nipecotamide
CID 164935
N-butyl-1-[[4-[[3-[butyl(methyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-methylpiperidine-3-carboxamide;dihydrobromide
CID 9961282
N,N-dibutyl-1-[[4-[[3-(dibutylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrobromide
CID 13300519
Cambridge id 6578572
CID 1343459

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone (CID 72867068) is 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CN(C(=O)CC2CCN(Cc3ccccc3)CC2)CC[C@]1(C)O.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone?
The InChIKey is OOWLSDWWFIHZDN-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17-15-23(13-10-21(17,2)25)20(24)14-18-8-11-22(12-9-18)16-19-6-4-3-5-7-19/h3-7,17-18,25H,8-16H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone?
2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone has a molecular weight of 344.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 72867068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).