[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone

C22H27NO2 — CID 56741442

IUPAC[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cc1C
InChIInChI=1S/C22H27NO2/c1-16-9-10-19(13-17(16)2)21(24)23-12-11-22(3,25)20(15-23)14-18-7-5-4-6-8-18/h4-10,13,20,25H,11-12,14-15H2,1-3H3/t20-,22+/m0/s1
InChIKeyHIBHTVSBCMIBIM-RBBKRZOGSA-N
MW337.46 g/mol
LogP3.76
Rot. Bonds3

About [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone

[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 56741442) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone
PubChem CID56741442
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cc1C
InChIInChI=1S/C22H27NO2/c1-16-9-10-19(13-17(16)2)21(24)23-12-11-22(3,25)20(15-23)14-18-7-5-4-6-8-18/h4-10,13,20,25H,11-12,14-15H2,1-3H3/t20-,22+/m0/s1
InChIKeyHIBHTVSBCMIBIM-RBBKRZOGSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone (CID 56741442) is [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cc1C.
What is the InChIKey of [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is HIBHTVSBCMIBIM-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H27NO2/c1-16-9-10-19(13-17(16)2)21(24)23-12-11-22(3,25)20(15-23)14-18-7-5-4-6-8-18/h4-10,13,20,25H,11-12,14-15H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 337.46 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 56741442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).