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

C18H28N2O3 — CID 70729164

IUPAC[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc(CCC(C)(C)O)cc2)C(CO)C1
InChIInChI=1S/C18H28N2O3/c1-18(2,23)9-8-14-4-6-15(7-5-14)17(22)20-11-10-19(3)12-16(20)13-21/h4-7,16,21,23H,8-13H2,1-3H3
InChIKeyBFXBBNRRNSJBBG-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.14
Rot. Bonds5

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

[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone (PubChem CID 70729164) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
PubChem CID70729164
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2ccc(CCC(C)(C)O)cc2)C(CO)C1
InChIInChI=1S/C18H28N2O3/c1-18(2,23)9-8-14-4-6-15(7-5-14)17(22)20-11-10-19(3)12-16(20)13-21/h4-7,16,21,23H,8-13H2,1-3H3
InChIKeyBFXBBNRRNSJBBG-UHFFFAOYSA-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

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Related Compounds

[3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 95867561
(4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 141370484
[(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
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70787025
[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95872305
[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 70781727
[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]-[(5R)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 95880829
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381
4-[(2S)-2-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]benzenesulfonamide
CID 166628741
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 70784243

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone (CID 70729164) is [4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)c2ccc(CCC(C)(C)O)cc2)C(CO)C1.
What is the InChIKey of [4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The InChIKey is BFXBBNRRNSJBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,23)9-8-14-4-6-15(7-5-14)17(22)20-11-10-19(3)12-16(20)13-21/h4-7,16,21,23H,8-13H2,1-3H3.
What are the key properties of [4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
[4-(3-hydroxy-3-methylbutyl)phenyl]-[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 [4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 70729164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).