N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide

C16H22N4O — CID 63609880

IUPACN-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2cccc(C#N)c2)CC1(C)C
InChIInChI=1S/C16H22N4O/c1-16(2)12-20(8-7-19(16)3)11-15(21)18-14-6-4-5-13(9-14)10-17/h4-6,9H,7-8,11-12H2,1-3H3,(H,18,21)
InChIKeyXCPQIJRCONGASS-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.52
Rot. Bonds3

About N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide

N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide (PubChem CID 63609880) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide
PubChem CID63609880
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2cccc(C#N)c2)CC1(C)C
InChIInChI=1S/C16H22N4O/c1-16(2)12-20(8-7-19(16)3)11-15(21)18-14-6-4-5-13(9-14)10-17/h4-6,9H,7-8,11-12H2,1-3H3,(H,18,21)
InChIKeyXCPQIJRCONGASS-UHFFFAOYSA-N
XLogP1.52
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide;hydroiodide
CID 122156420
N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 28745017
N-(3-amino-4-chlorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide
CID 63605035
N-(3-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 115688555
N-(3-cyanophenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63164005
N-(3-cyanophenyl)-3-(4-hydroxy-4-methylpiperidin-1-yl)propanamide
CID 80702946
methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742254
N-(3-cyanophenyl)-3-(3-hydroxy-3-methylpiperidin-1-yl)propanamide
CID 115873695
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
N-(3-cyanophenyl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107226088
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)acetamide
CID 55362309
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3-cyanophenyl)acetamide
CID 62062180

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide (CID 63609880) is N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2cccc(C#N)c2)CC1(C)C.
What is the InChIKey of N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide?
The InChIKey is XCPQIJRCONGASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-16(2)12-20(8-7-19(16)3)11-15(21)18-14-6-4-5-13(9-14)10-17/h4-6,9H,7-8,11-12H2,1-3H3,(H,18,21).
What are the key properties of N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide?
N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide has a molecular weight of 286.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)acetamide is sourced from PubChem (CID 63609880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).