3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile

C21H32ClN3O2 — CID 153473247

IUPAC3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile
SMILESCC(C)N1CC(=O)N(CC2CCCC(C#N)C2)C(C2CCC(Cl)CC2)C1=O
InChIInChI=1S/C21H32ClN3O2/c1-14(2)24-13-19(26)25(12-16-5-3-4-15(10-16)11-23)20(21(24)27)17-6-8-18(22)9-7-17/h14-18,20H,3-10,12-13H2,1-2H3
InChIKeyQWNQTCMMMXKWBG-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.56
Rot. Bonds4

About 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile

3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile (PubChem CID 153473247) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile
PubChem CID153473247
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile
SMILESCC(C)N1CC(=O)N(CC2CCCC(C#N)C2)C(C2CCC(Cl)CC2)C1=O
InChIInChI=1S/C21H32ClN3O2/c1-14(2)24-13-19(26)25(12-16-5-3-4-15(10-16)11-23)20(21(24)27)17-6-8-18(22)9-7-17/h14-18,20H,3-10,12-13H2,1-2H3
InChIKeyQWNQTCMMMXKWBG-UHFFFAOYSA-N
XLogP3.56
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile
CID 153473203
3-acetylcyclohexane-1-carbonitrile
CID 118513837
1-(cyclopentylmethyl)-6-cyclopropyl-3-methylpiperazine-2,5-dione
CID 64874680
3-cyclopropyl-1-propan-2-ylpiperazine-2,5-dione
CID 64879421
6-[(4-chlorocyclohexyl)methyl]-2-cyclohexyl-9-propan-2-yl-2,6,9-triazaspiro[4.5]decane-3,7,10-trione
CID 153473287
6-[(4-chlorocyclohexyl)methyl]-7,10-dioxo-9-propan-2-yl-2,6,9-triazaspiro[4.5]decane-2-carboxamide
CID 153473191
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 153473321
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473188
4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473163
(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473360
1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473388
1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473196

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile (CID 153473247) is 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile is CC(C)N1CC(=O)N(CC2CCCC(C#N)C2)C(C2CCC(Cl)CC2)C1=O.
What is the InChIKey of 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile?
The InChIKey is QWNQTCMMMXKWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-14(2)24-13-19(26)25(12-16-5-3-4-15(10-16)11-23)20(21(24)27)17-6-8-18(22)9-7-17/h14-18,20H,3-10,12-13H2,1-2H3.
What are the key properties of 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile?
3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile has a molecular weight of 393.96 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 153473247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).