1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

C18H29N3O2 — CID 95351676

IUPAC1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cn1
InChIInChI=1S/C18H29N3O2/c1-14-5-6-15(12-19-14)11-17(23)21-9-7-20(8-10-21)13-16(22)18(2,3)4/h5-6,12,16,22H,7-11,13H2,1-4H3/t16-/m1/s1
InChIKeyVKNLIPHMJAOLRS-MRXNPFEDSA-N
MW319.45 g/mol
LogP1.48
Rot. Bonds4

About 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone

1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (PubChem CID 95351676) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
PubChem CID95351676
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cn1
InChIInChI=1S/C18H29N3O2/c1-14-5-6-15(12-19-14)11-17(23)21-9-7-20(8-10-21)13-16(22)18(2,3)4/h5-6,12,16,22H,7-11,13H2,1-4H3/t16-/m1/s1
InChIKeyVKNLIPHMJAOLRS-MRXNPFEDSA-N
XLogP1.48
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone with MolForge

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Related Compounds

1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 95343237
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 95343236
(2S)-N-cyclopentyl-2-[4-[2-(6-methyl-3-pyridinyl)acetyl]piperazin-1-yl]propanamide
CID 98445857
2-(6-methyl-3-pyridinyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 56817567
2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95337967
1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125134639
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 95613238
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95579695
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 95342710
2-(4-ethoxyphenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95348538
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95345252
[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 95325642

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone (CID 95351676) is 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(CC(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cn1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is VKNLIPHMJAOLRS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-5-6-15(12-19-14)11-17(23)21-9-7-20(8-10-21)13-16(22)18(2,3)4/h5-6,12,16,22H,7-11,13H2,1-4H3/t16-/m1/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone?
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 319.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 95351676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).