[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone

C22H27NO2 — CID 45196954

IUPAC[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3)C2)c(C)c1
InChIInChI=1S/C22H27NO2/c1-17-9-10-20(18(2)13-17)21(25)23-12-6-11-22(15-23,16-24)14-19-7-4-3-5-8-19/h3-5,7-10,13,24H,6,11-12,14-16H2,1-2H3
InChIKeyHPHXMKWOTONRRE-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.76
Rot. Bonds4

About [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone

[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 45196954) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
PubChem CID45196954
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3)C2)c(C)c1
InChIInChI=1S/C22H27NO2/c1-17-9-10-20(18(2)13-17)21(25)23-12-6-11-22(15-23,16-24)14-19-7-4-3-5-8-19/h3-5,7-10,13,24H,6,11-12,14-16H2,1-2H3
InChIKeyHPHXMKWOTONRRE-UHFFFAOYSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone (CID 45196954) is [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3)C2)c(C)c1.
What is the InChIKey of [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is HPHXMKWOTONRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-17-9-10-20(18(2)13-17)21(25)23-12-6-11-22(15-23,16-24)14-19-7-4-3-5-8-19/h3-5,7-10,13,24H,6,11-12,14-16H2,1-2H3.
What are the key properties of [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone?
[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 337.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 45196954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).