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

C19H30N2O3 — CID 72872431

IUPAC1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone
SMILESCCOc1ccccc1CC(=O)N1C[C@@H](CN(C)C)C[C@H](CO)C1
InChIInChI=1S/C19H30N2O3/c1-4-24-18-8-6-5-7-17(18)10-19(23)21-12-15(11-20(2)3)9-16(13-21)14-22/h5-8,15-16,22H,4,9-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyXXGLBYPIUVDGFF-CVEARBPZSA-N
MW334.46 g/mol
LogP1.65
Rot. Bonds7

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

1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone (PubChem CID 72872431) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone
PubChem CID72872431
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone
SMILESCCOc1ccccc1CC(=O)N1C[C@@H](CN(C)C)C[C@H](CO)C1
InChIInChI=1S/C19H30N2O3/c1-4-24-18-8-6-5-7-17(18)10-19(23)21-12-15(11-20(2)3)9-16(13-21)14-22/h5-8,15-16,22H,4,9-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyXXGLBYPIUVDGFF-CVEARBPZSA-N
XLogP1.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 72861258
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
CID 156606670
3-(2-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403578
2-[1-[2-(2-ethoxyphenoxy)acetyl]azetidin-3-yl]acetic acid
CID 64603134
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-ethoxyphenoxy)ethanone
CID 106671784
1-(3-amino-5-methylpiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 79993746
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
2-(2-ethoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 134503396
3-[[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 121022574
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81197579
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 119934244

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone?
The IUPAC name of 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone (CID 72872431) is 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone is CCOc1ccccc1CC(=O)N1C[C@@H](CN(C)C)C[C@H](CO)C1.
What is the InChIKey of 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone?
The InChIKey is XXGLBYPIUVDGFF-CVEARBPZSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-4-24-18-8-6-5-7-17(18)10-19(23)21-12-15(11-20(2)3)9-16(13-21)14-22/h5-8,15-16,22H,4,9-14H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone?
1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone has a molecular weight of 334.46 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone is sourced from PubChem (CID 72872431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).