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

C19H33NO2 — CID 38030151

IUPAC2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C19H33NO2/c1-13(2)18-10-16(15(4)9-17(18)12-21)11-19(22)20-7-5-14(3)6-8-20/h9,13-14,16-18,21H,5-8,10-12H2,1-4H3/t16-,17-,18-/m0/s1
InChIKeyHSSLSKGANCWTCU-BZSNNMDCSA-N
MW307.48 g/mol
LogP3.48
Rot. Bonds4

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

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 38030151) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID38030151
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C19H33NO2/c1-13(2)18-10-16(15(4)9-17(18)12-21)11-19(22)20-7-5-14(3)6-8-20/h9,13-14,16-18,21H,5-8,10-12H2,1-4H3/t16-,17-,18-/m0/s1
InChIKeyHSSLSKGANCWTCU-BZSNNMDCSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
CID 101016448
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
(6E,10E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one
CID 21297994
1-[2-(Hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one
CID 54186928
(5-butyl-6-methylcyclohex-3-en-1-yl)-[4-[[(1R,6R)-6-ethyl-4-hydroxycyclohex-2-en-1-yl]methyl]piperidin-1-yl]methanone
CID 68340980
(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
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide
CID 38030068

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-methylpiperidin-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-methylpiperidin-1-yl)ethanone (CID 38030151) is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl)ethanone is CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCC(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-methylpiperidin-1-yl)ethanone?
The InChIKey is HSSLSKGANCWTCU-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H33NO2/c1-13(2)18-10-16(15(4)9-17(18)12-21)11-19(22)20-7-5-14(3)6-8-20/h9,13-14,16-18,21H,5-8,10-12H2,1-4H3/t16-,17-,18-/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-methylpiperidin-1-yl)ethanone?
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 307.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 38030151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).