[3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone

C18H28N2O3 — CID 95867561

IUPAC[3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cccc(CCC(C)(C)O)c2)[C@@H](CO)C1
InChIInChI=1S/C18H28N2O3/c1-18(2,23)8-7-14-5-4-6-15(11-14)17(22)20-10-9-19(3)12-16(20)13-21/h4-6,11,16,21,23H,7-10,12-13H2,1-3H3/t16-/m1/s1
InChIKeyRYABEFZHSVAKOK-MRXNPFEDSA-N
MW320.43 g/mol
LogP1.14
Rot. Bonds5

About [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone

[3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone (PubChem CID 95867561) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
PubChem CID95867561
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name[3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cccc(CCC(C)(C)O)c2)[C@@H](CO)C1
InChIInChI=1S/C18H28N2O3/c1-18(2,23)8-7-14-5-4-6-15(11-14)17(22)20-10-9-19(3)12-16(20)13-21/h4-6,11,16,21,23H,7-10,12-13H2,1-3H3/t16-/m1/s1
InChIKeyRYABEFZHSVAKOK-MRXNPFEDSA-N
XLogP1.14
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone 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

[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70729164
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95860613
[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70766738
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 72871834
[3-(3-hydroxy-3-methylbutyl)phenyl]-[2-(2-methoxyethyl)piperidin-1-yl]methanone
CID 70705549
N-[2-[1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-2-yl]ethyl]acetamide
CID 70738477
[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70743047
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70734670

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone (CID 95867561) is [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)c2cccc(CCC(C)(C)O)c2)[C@@H](CO)C1.
What is the InChIKey of [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The InChIKey is RYABEFZHSVAKOK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,23)8-7-14-5-4-6-15(11-14)17(22)20-10-9-19(3)12-16(20)13-21/h4-6,11,16,21,23H,7-10,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
[3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone has a molecular weight of 320.43 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 95867561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).