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

C22H27NO2 — CID 133134327

IUPAC[(3R,4S)-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+/m1/s1
InChIKeyHIBHTVSBCMIBIM-IRLDBZIGSA-N
MW337.46 g/mol
LogP3.76
Rot. Bonds3

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

[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 133134327) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone
PubChem CID133134327
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name[(3R,4S)-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+/m1/s1
InChIKeyHIBHTVSBCMIBIM-IRLDBZIGSA-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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Related Compounds

4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
1-(Naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 16226845
N-methyl-N-(2-{1-[(2-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553615
[1-(4-Methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
N-methyl-N-(2-{1-[(3-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553628
(2,5-Dihydro-1h-Pyrrol-1-Yl)(2',6-Dimethyl[1,1'-Biphenyl]-3-Yl)methanone
CID 119057480
(4-Methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 883764
[4-(2-Methylpiperidine-1-carbonyl)phenyl]-phenylmethanone
CID 4884717

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone (CID 133134327) is [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [(3R,4S)-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 [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is HIBHTVSBCMIBIM-IRLDBZIGSA-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+/m1/s1.
What are the key properties of [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone?
[(3R,4S)-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 [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 133134327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).