2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C18H32N2O2 — CID 38030146

IUPAC2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C18H32N2O2/c1-13(2)17-10-15(14(3)9-16(17)12-21)11-18(22)20-7-5-19(4)6-8-20/h9,13,15-17,21H,5-8,10-12H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyWBVXBTUHEBQEAN-ULQDDVLXSA-N
MW308.47 g/mol
LogP2.00
Rot. Bonds4

About 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 38030146) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID38030146
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C18H32N2O2/c1-13(2)17-10-15(14(3)9-16(17)12-21)11-18(22)20-7-5-19(4)6-8-20/h9,13,15-17,21H,5-8,10-12H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyWBVXBTUHEBQEAN-ULQDDVLXSA-N
XLogP2.00
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 38030057
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
CID 38030108
2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
CID 101016447
N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide
CID 38030138
1-Methyl-4-(6-(3,7-dimethyl-2,6-octadienyl)-10-hydroxy-5,9-dimethyl-1-oxo-deca-4-EN-1-YL)-piperadine
CID 134733690
(4Z,8Z)-6-(4-hydroxy-3-methylbutyl)-5,9,13-trimethyl-1-[4-(trideuteriomethyl)piperazin-1-yl]tetradeca-4,8,12-trien-1-one
CID 145740396
(2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one
CID 143524650
[7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-inden-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 147843371
N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38030095
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 38030151
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-morpholin-4-ylethanone
CID 38030158
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-pyrrolidin-1-ylethanone
CID 38030183

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 38030146) is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is WBVXBTUHEBQEAN-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-13(2)17-10-15(14(3)9-16(17)12-21)11-18(22)20-7-5-19(4)6-8-20/h9,13,15-17,21H,5-8,10-12H2,1-4H3/t15-,16-,17-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 308.47 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 38030146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).