1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone

C18H28N2O3 — CID 72861258

IUPAC1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone
SMILESCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)COCc2ccccc2)C1
InChIInChI=1S/C18H28N2O3/c1-19(2)9-16-8-17(12-21)11-20(10-16)18(22)14-23-13-15-6-4-3-5-7-15/h3-7,16-17,21H,8-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyJPJYPEHGKHXQJQ-IAGOWNOFSA-N
MW320.43 g/mol
LogP1.22
Rot. Bonds7

About 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone

1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 72861258) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone
PubChem CID72861258
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone
SMILESCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)COCc2ccccc2)C1
InChIInChI=1S/C18H28N2O3/c1-19(2)9-16-8-17(12-21)11-20(10-16)18(22)14-23-13-15-6-4-3-5-7-15/h3-7,16-17,21H,8-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyJPJYPEHGKHXQJQ-IAGOWNOFSA-N
XLogP1.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone
CID 72872431
1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 70784337
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
CID 156606670
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone
CID 120656792
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone;hydrochloride
CID 119646015
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 119396607
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 72896874
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone;hydrochloride
CID 119396606
1-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 97156480
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 90639732

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone (CID 72861258) is 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone is CN(C)C[C@H]1C[C@@H](CO)CN(C(=O)COCc2ccccc2)C1.
What is the InChIKey of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is JPJYPEHGKHXQJQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-19(2)9-16-8-17(12-21)11-20(10-16)18(22)14-23-13-15-6-4-3-5-7-15/h3-7,16-17,21H,8-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone?
1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 320.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 72861258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).