(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol

C20H34N2O2 — CID 95336027

IUPAC(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
SMILESCc1ccc([C@H](O)CN2CCN(C[C@H](O)C(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H34N2O2/c1-15-6-7-17(12-16(15)2)18(23)13-21-8-10-22(11-9-21)14-19(24)20(3,4)5/h6-7,12,18-19,23-24H,8-11,13-14H2,1-5H3/t18-,19+/m1/s1
InChIKeyDIJKCUAFFFDPDP-MOPGFXCFSA-N
MW334.50 g/mol
LogP2.36
Rot. Bonds5

About (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol

(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol (PubChem CID 95336027) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
PubChem CID95336027
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
SMILESCc1ccc([C@H](O)CN2CCN(C[C@H](O)C(C)(C)C)CC2)cc1C
InChIInChI=1S/C20H34N2O2/c1-15-6-7-17(12-16(15)2)18(23)13-21-8-10-22(11-9-21)14-19(24)20(3,4)5/h6-7,12,18-19,23-24H,8-11,13-14H2,1-5H3/t18-,19+/m1/s1
InChIKeyDIJKCUAFFFDPDP-MOPGFXCFSA-N
XLogP2.36
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610555
(2R)-1-[4-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95309106
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178
1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95138379
2-(8-azaspiro[4.5]decan-8-yl)-1-(3,4-dimethylphenyl)ethanol
CID 63159070
1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol
CID 79038375
(1R)-1-(3,4-dimethylphenyl)-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanol
CID 95607590
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
1-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-(3-methylphenyl)piperidin-4-ol
CID 51501390
1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]pyridin-4-one
CID 55127615
1-(3-amino-4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethanol
CID 82070794
4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 16673266

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol (CID 95336027) is (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol is Cc1ccc([C@H](O)CN2CCN(C[C@H](O)C(C)(C)C)CC2)cc1C.
What is the InChIKey of (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is DIJKCUAFFFDPDP-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-15-6-7-17(12-16(15)2)18(23)13-21-8-10-22(11-9-21)14-19(24)20(3,4)5/h6-7,12,18-19,23-24H,8-11,13-14H2,1-5H3/t18-,19+/m1/s1.
What are the key properties of (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 334.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 95336027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).