[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone

C21H34N2O2 — CID 95872305

IUPAC[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCN(C)CC[C@H]1CCCCN1C(=O)c1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C21H34N2O2/c1-21(2,25)14-12-17-8-10-18(11-9-17)20(24)23-15-6-5-7-19(23)13-16-22(3)4/h8-11,19,25H,5-7,12-16H2,1-4H3/t19-/m1/s1
InChIKeyJSXPQUULWQETMW-LJQANCHMSA-N
MW346.52 g/mol
LogP3.34
Rot. Bonds7

About [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone

[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 95872305) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID95872305
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCN(C)CC[C@H]1CCCCN1C(=O)c1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C21H34N2O2/c1-21(2,25)14-12-17-8-10-18(11-9-17)20(24)23-15-6-5-7-19(23)13-16-22(3)4/h8-11,19,25H,5-7,12-16H2,1-4H3/t19-/m1/s1
InChIKeyJSXPQUULWQETMW-LJQANCHMSA-N
XLogP3.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone with MolForge

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Related Compounds

[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95863375
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 56912025
[3-(3-hydroxy-3-methylbutyl)phenyl]-[2-(2-methoxyethyl)piperidin-1-yl]methanone
CID 70705549
[4-(2-aminoethyl)phenyl]-(2-propylpiperidin-1-yl)methanone
CID 83053387
N-[2-[1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-2-yl]ethyl]acetamide
CID 70738477
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 56908896
[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70729164
4-(3-hydroxy-3-methylbutyl)-N-[[(2S)-1-methylpiperidin-2-yl]methyl]benzamide
CID 95873116
[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 96576779
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
1-methyl-5-[(2R)-2-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-one
CID 97084725

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 95872305) is [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone is CN(C)CC[C@H]1CCCCN1C(=O)c1ccc(CCC(C)(C)O)cc1.
What is the InChIKey of [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is JSXPQUULWQETMW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-21(2,25)14-12-17-8-10-18(11-9-17)20(24)23-15-6-5-7-19(23)13-16-22(3)4/h8-11,19,25H,5-7,12-16H2,1-4H3/t19-/m1/s1.
What are the key properties of [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 346.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 95872305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).