2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile

C16H21N3O — CID 63336888

IUPAC2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile
SMILESCc1ccc(CC(=O)N2CCN(CC#N)CC2)cc1C
InChIInChI=1S/C16H21N3O/c1-13-3-4-15(11-14(13)2)12-16(20)19-9-7-18(6-5-17)8-10-19/h3-4,11H,6-10,12H2,1-2H3
InChIKeyJXCAAWOIQWFGTJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.51
Rot. Bonds3

About 2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile

2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile (PubChem CID 63336888) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile
PubChem CID63336888
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile
SMILESCc1ccc(CC(=O)N2CCN(CC#N)CC2)cc1C
InChIInChI=1S/C16H21N3O/c1-13-3-4-15(11-14(13)2)12-16(20)19-9-7-18(6-5-17)8-10-19/h3-4,11H,6-10,12H2,1-2H3
InChIKeyJXCAAWOIQWFGTJ-UHFFFAOYSA-N
XLogP1.51
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 63336887
2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 62538155
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107174
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 106838762

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile (CID 63336888) is 2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile is Cc1ccc(CC(=O)N2CCN(CC#N)CC2)cc1C.
What is the InChIKey of 2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile?
The InChIKey is JXCAAWOIQWFGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-3-4-15(11-14(13)2)12-16(20)19-9-7-18(6-5-17)8-10-19/h3-4,11H,6-10,12H2,1-2H3.
What are the key properties of 2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile?
2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile has a molecular weight of 271.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 63336888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).