(2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one

C16H28N4O2 — CID 95325241

IUPAC(2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1)n1ccnc1
InChIInChI=1S/C16H28N4O2/c1-13(20-6-5-17-12-20)15(22)19-9-7-18(8-10-19)11-14(21)16(2,3)4/h5-6,12-14,21H,7-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyBHIJCXRBSFKNMR-UONOGXRCSA-N
MW308.43 g/mol
LogP1.00
Rot. Bonds4

About (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one

(2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one (PubChem CID 95325241) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one
PubChem CID95325241
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1)n1ccnc1
InChIInChI=1S/C16H28N4O2/c1-13(20-6-5-17-12-20)15(22)19-9-7-18(8-10-19)11-14(21)16(2,3)4/h5-6,12-14,21H,7-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyBHIJCXRBSFKNMR-UONOGXRCSA-N
XLogP1.00
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one with MolForge

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Related Compounds

(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325587
(2R)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 94020478
(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 95602201
(2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 95978214
(2R)-2-imidazol-1-yl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 94068052
2-imidazol-1-yl-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46972601
2-imidazol-1-yl-1-[4-[(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957975
2-imidazol-1-ylpropanoic acid
CID 16788764
(2S)-1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 95293130
(2S)-2-imidazol-1-yl-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]propan-1-one
CID 95601792
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95345252
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one
CID 95332902

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one (CID 95325241) is (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one is C[C@@H](C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1)n1ccnc1.
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one?
The InChIKey is BHIJCXRBSFKNMR-UONOGXRCSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-13(20-6-5-17-12-20)15(22)19-9-7-18(8-10-19)11-14(21)16(2,3)4/h5-6,12-14,21H,7-11H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one?
(2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one has a molecular weight of 308.43 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 95325241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).