2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone

C18H31N3O2 — CID 29256292

IUPAC2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCN1CCN([C@@H]2CCN(C(=O)CC3=CCCCC3)C[C@H]2O)CC1
InChIInChI=1S/C18H31N3O2/c1-19-9-11-20(12-10-19)16-7-8-21(14-17(16)22)18(23)13-15-5-3-2-4-6-15/h5,16-17,22H,2-4,6-14H2,1H3/t16-,17-/m1/s1
InChIKeyKGRQNRHMRKSJSX-IAGOWNOFSA-N
MW321.47 g/mol
LogP1.09
Rot. Bonds3

About 2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone

2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone (PubChem CID 29256292) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
PubChem CID29256292
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCN1CCN([C@@H]2CCN(C(=O)CC3=CCCCC3)C[C@H]2O)CC1
InChIInChI=1S/C18H31N3O2/c1-19-9-11-20(12-10-19)16-7-8-21(14-17(16)22)18(23)13-15-5-3-2-4-6-15/h5,16-17,22H,2-4,6-14H2,1H3/t16-,17-/m1/s1
InChIKeyKGRQNRHMRKSJSX-IAGOWNOFSA-N
XLogP1.09
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8R*,9aS*)-2-(2-cyclohex-1-en-1-ylethyl)-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione
CID 50972447
2-(Cyclohexen-1-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 63565361
2-(Cyclohexen-1-yl)-1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethanone
CID 66053355
2-(cyclohexen-1-yl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 71917137
2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 97062086
2-(cyclohexen-1-yl)-N-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 97062087
2-(cyclohexen-1-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224151
1-[4-[2-(Cyclohexen-1-yl)acetyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 109915290
2-(Cyclohexen-1-yl)-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]ethanone
CID 112366997
(8S,9aR)-2-[2-(cyclohexen-1-yl)ethyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 133119313

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone (CID 29256292) is 2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone is CN1CCN([C@@H]2CCN(C(=O)CC3=CCCCC3)C[C@H]2O)CC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The InChIKey is KGRQNRHMRKSJSX-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-19-9-11-20(12-10-19)16-7-8-21(14-17(16)22)18(23)13-15-5-3-2-4-6-15/h5,16-17,22H,2-4,6-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of 2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone has a molecular weight of 321.47 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 29256292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).