1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one

C18H28N2O2 — CID 95138379

IUPAC1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1ccc([C@H](O)CN2CCN(C(=O)C(C)C)CC2)cc1C
InChIInChI=1S/C18H28N2O2/c1-13(2)18(22)20-9-7-19(8-10-20)12-17(21)16-6-5-14(3)15(4)11-16/h5-6,11,13,17,21H,7-10,12H2,1-4H3/t17-/m1/s1
InChIKeyUANMJBBEDQCUPG-QGZVFWFLSA-N
MW304.43 g/mol
LogP2.14
Rot. Bonds4

About 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 95138379) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID95138379
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1ccc([C@H](O)CN2CCN(C(=O)C(C)C)CC2)cc1C
InChIInChI=1S/C18H28N2O2/c1-13(2)18(22)20-9-7-19(8-10-20)12-17(21)16-6-5-14(3)15(4)11-16/h5-6,11,13,17,21H,7-10,12H2,1-4H3/t17-/m1/s1
InChIKeyUANMJBBEDQCUPG-QGZVFWFLSA-N
XLogP2.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610555
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95336027
2-(8-azaspiro[4.5]decan-8-yl)-1-(3,4-dimethylphenyl)ethanol
CID 63159070
1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
CID 18069751
1-(3,4-dimethylphenyl)-2-(3,3-dimethylpyrrolidin-1-yl)ethanol
CID 79038375
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione
CID 124744287
1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 110885594
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 111476069
(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-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 111476546

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one (CID 95138379) is 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one is Cc1ccc([C@H](O)CN2CCN(C(=O)C(C)C)CC2)cc1C.
What is the InChIKey of 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is UANMJBBEDQCUPG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(2)18(22)20-9-7-19(8-10-20)12-17(21)16-6-5-14(3)15(4)11-16/h5-6,11,13,17,21H,7-10,12H2,1-4H3/t17-/m1/s1.
What are the key properties of 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 95138379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).