1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone

C19H28N2O3 — CID 72840049

IUPAC1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
SMILESC[C@@]1(O)CCN(C(=O)CN2CCC(c3ccccc3)CC2)C[C@@H]1O
InChIInChI=1S/C19H28N2O3/c1-19(24)9-12-21(13-17(19)22)18(23)14-20-10-7-16(8-11-20)15-5-3-2-4-6-15/h2-6,16-17,22,24H,7-14H2,1H3/t17-,19+/m0/s1
InChIKeyCPSJNQSHVRJYRM-PKOBYXMFSA-N
MW332.44 g/mol
LogP1.21
Rot. Bonds3

About 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone

1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone (PubChem CID 72840049) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
PubChem CID72840049
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
SMILESC[C@@]1(O)CCN(C(=O)CN2CCC(c3ccccc3)CC2)C[C@@H]1O
InChIInChI=1S/C19H28N2O3/c1-19(24)9-12-21(13-17(19)22)18(23)14-20-10-7-16(8-11-20)15-5-3-2-4-6-15/h2-6,16-17,22,24H,7-14H2,1H3/t17-,19+/m0/s1
InChIKeyCPSJNQSHVRJYRM-PKOBYXMFSA-N
XLogP1.21
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 141171395
1-(4-phenylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 22355892
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 133267233
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
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 70767253
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[(3R)-3-phenylpyrrolidin-1-yl]ethanone
CID 95592150
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
CID 74234702
2-[4-(4-phenylpiperidin-1-yl)piperidin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 58826194
2-(1,4-diazepan-1-yl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 62833293
1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 70784337
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 55543869

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone (CID 72840049) is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone is C[C@@]1(O)CCN(C(=O)CN2CCC(c3ccccc3)CC2)C[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
The InChIKey is CPSJNQSHVRJYRM-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(24)9-12-21(13-17(19)22)18(23)14-20-10-7-16(8-11-20)15-5-3-2-4-6-15/h2-6,16-17,22,24H,7-14H2,1H3/t17-,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone has a molecular weight of 332.44 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 72840049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).