1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone

C22H35N3O2 — CID 70784337

IUPAC1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
SMILESCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)CN2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C22H35N3O2/c1-23(2)13-18-12-19(17-26)15-25(14-18)22(27)16-24-10-8-21(9-11-24)20-6-4-3-5-7-20/h3-7,18-19,21,26H,8-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyQYKOVCPASSABDD-RTBURBONSA-N
MW373.54 g/mol
LogP1.88
Rot. Bonds6

About 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone

1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone (PubChem CID 70784337) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
PubChem CID70784337
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
SMILESCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)CN2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C22H35N3O2/c1-23(2)13-18-12-19(17-26)15-25(14-18)22(27)16-24-10-8-21(9-11-24)20-6-4-3-5-7-20/h3-7,18-19,21,26H,8-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyQYKOVCPASSABDD-RTBURBONSA-N
XLogP1.88
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 72861258
1-(4-phenylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 22355892
2-(4-methylpiperazin-1-yl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 141171395
1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone
CID 72872431
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 133267233
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 72840049
2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 62833293
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 70767253
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
CID 156606670
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(3R)-3-phenylpyrrolidin-1-yl]ethanone
CID 95592150
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-phenylpiperidin-1-yl)ethanone
CID 77083575
(3S)-1-[2-(4-phenylpiperidin-1-yl)acetyl]piperidine-3-carbonitrile
CID 97191607

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone (CID 70784337) is 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone is CN(C)C[C@H]1C[C@@H](CO)CN(C(=O)CN2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
The InChIKey is QYKOVCPASSABDD-RTBURBONSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-23(2)13-18-12-19(17-26)15-25(14-18)22(27)16-24-10-8-21(9-11-24)20-6-4-3-5-7-20/h3-7,18-19,21,26H,8-17H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone has a molecular weight of 373.54 g/mol, XLogP of 1.88, 6 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-(4-phenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 70784337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).