2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile

C17H23N3O — CID 63337599

IUPAC2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)Cc2ccccc2C)CC1
InChIInChI=1S/C17H23N3O/c1-3-16(13-18)19-8-10-20(11-9-19)17(21)12-15-7-5-4-6-14(15)2/h4-7,16H,3,8-12H2,1-2H3
InChIKeyJDKIOPTYSQXWOW-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.98
Rot. Bonds4

About 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile

2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile (PubChem CID 63337599) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile
PubChem CID63337599
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)Cc2ccccc2C)CC1
InChIInChI=1S/C17H23N3O/c1-3-16(13-18)19-8-10-20(11-9-19)17(21)12-15-7-5-4-6-14(15)2/h4-7,16H,3,8-12H2,1-2H3
InChIKeyJDKIOPTYSQXWOW-UHFFFAOYSA-N
XLogP1.98
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337903
2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile
CID 63337514
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337820
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]butanenitrile
CID 63337816
2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337733
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanethioamide
CID 63339852
2-[4-(3-methylpyridine-2-carbonyl)piperazin-1-yl]butanenitrile
CID 63337428
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698
3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717
2-(4-pentanoylpiperazin-1-yl)butanenitrile
CID 63337468
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile (CID 63337599) is 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)Cc2ccccc2C)CC1.
What is the InChIKey of 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is JDKIOPTYSQXWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-3-16(13-18)19-8-10-20(11-9-19)17(21)12-15-7-5-4-6-14(15)2/h4-7,16H,3,8-12H2,1-2H3.
What are the key properties of 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile?
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 285.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63337599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).