3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile

C16H21N3O2 — CID 63656587

IUPAC3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
SMILESCC(C)(O)CN1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H21N3O2/c1-16(2,21)12-18-6-8-19(9-7-18)15(20)14-5-3-4-13(10-14)11-17/h3-5,10,21H,6-9,12H2,1-2H3
InChIKeyLZUSXDHSXRMSGT-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.09
Rot. Bonds3

About 3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile

3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 63656587) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
PubChem CID63656587
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
SMILESCC(C)(O)CN1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H21N3O2/c1-16(2,21)12-18-6-8-19(9-7-18)15(20)14-5-3-4-13(10-14)11-17/h3-5,10,21H,6-9,12H2,1-2H3
InChIKeyLZUSXDHSXRMSGT-UHFFFAOYSA-N
XLogP1.09
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
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3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
CID 95289850
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
N-butan-2-yl-2-[4-(3-cyanobenzoyl)piperazin-1-yl]acetamide
CID 134043760
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
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3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile (CID 63656587) is 3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile is CC(C)(O)CN1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is LZUSXDHSXRMSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,21)12-18-6-8-19(9-7-18)15(20)14-5-3-4-13(10-14)11-17/h3-5,10,21H,6-9,12H2,1-2H3.
What are the key properties of 3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile?
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 63656587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).