1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone

C18H28N2O2 — CID 99946177

IUPAC1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCC[C@@](CO)(CN(C)C)C2)c1
InChIInChI=1S/C18H28N2O2/c1-15-6-4-7-16(10-15)11-17(22)20-9-5-8-18(13-20,14-21)12-19(2)3/h4,6-7,10,21H,5,8-9,11-14H2,1-3H3/t18-/m1/s1
InChIKeySWASIOGCGKUZKT-GOSISDBHSA-N
MW304.43 g/mol
LogP1.70
Rot. Bonds5

About 1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone

1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 99946177) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID99946177
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCC[C@@](CO)(CN(C)C)C2)c1
InChIInChI=1S/C18H28N2O2/c1-15-6-4-7-16(10-15)11-17(22)20-9-5-8-18(13-20,14-21)12-19(2)3/h4,6-7,10,21H,5,8-9,11-14H2,1-3H3/t18-/m1/s1
InChIKeySWASIOGCGKUZKT-GOSISDBHSA-N
XLogP1.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-1-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 26407540
2-cyclopentyl-1-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 131943805
methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797666
2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
CID 97148077
4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 63125200
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
N-methyl-1-[2-(3-methylphenyl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 113006248
(3R)-3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97453605
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
1-[4-methyl-4-(methylamino)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 115304471
2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 56911883
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone (CID 99946177) is 1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCC[C@@](CO)(CN(C)C)C2)c1.
What is the InChIKey of 1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is SWASIOGCGKUZKT-GOSISDBHSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15-6-4-7-16(10-15)11-17(22)20-9-5-8-18(13-20,14-21)12-19(2)3/h4,6-7,10,21H,5,8-9,11-14H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 304.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 99946177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).